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(2-Amino-5-chloro-phenyl)-(6-methyl-pyridin-3-yl)methanone

An aromatic ketone, C13H11ClN2O, 246.697 g/mol.

verified record, Organic — aromatic ketone

Identifiers

Molecular formula
C₁₃H₁₁ClN₂O
Molecular weight
246.697 g/mol
Exact mass
246.055991 g/mol
IUPAC name
(2-amino-5-chlorophenyl)-(6-methyl-3-pyridinyl)methanone
SMILES
Cc1ccc(C(=O)c2cc(Cl)ccc2N)cn1
InChI
InChI=1S/C13H11ClN2O/c1-8-2-3-9(7-16-8)13(17)11-6-10(14)4-5-12(11)15/h2-7H,15H2,1H3
InChIKey
HYKBCWKMKDDCTE-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
246.69 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
246.0559907 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
3.1calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
56 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
285calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
3calculated · reference compound database
logP
2.8566calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
55.98 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
3calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
2calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
68.2709 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.0769calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.6549calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
17
Total atoms, hydrogen included
28
Rings
2
Aromatic rings
2
Stereocentres
0
Formal charge
0

Functional groups

  • Ketone

    A carbonyl bonded to two carbons.

  • Primary aromatic amine

    An –NH2 group attached directly to an aromatic ring, as in aniline. Much less basic than an alkyl amine, because the lone pair is delocalised into the ring.

  • Halide (C–X)

    A halogen atom attached to carbon.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves (2-Amino-5-chloro-phenyl)-(6-methyl-pyridin-3-yl)methanone yet.

Other names for it

The systematic name on this record is (2-amino-5-chlorophenyl)-(6-methyl-3-pyridinyl)methanone.

The sources also call it SCHEMBL343308, HYKBCWKMKDDCTE-UHFFFAOYSA-N, DB-388752, (2-Amino-5-chlorophenyl)(6-methyl-3-pyridinyl)methanone, (2-Amino-5-chloro-phenyl)-(6-methyl-pyridin-3-yl)-methanone.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(2-Amino-5-chloro-phenyl)-(2-methyl-pyridin-4-yl)-methanone

C13H11ClN2O

(2-Amino-5-chloro-phenyl)-(6-methyl-pyridin-2-yl)-methanone

C13H11ClN2O

(2-Amino-5-chloro-phenyl)-(4-methyl-pyridin-3-yl)-methanone

C13H11ClN2O

(2-Amino-5-chloro-phenyl)-(2-methyl-pyridin-3-yl)-methanone

C13H11ClN2O

(2-Amino-5-chlorophenyl)(pyridin-3-yl)methanone

C12H9ClN2O

(2-Amino-5-chlorophenyl)-pyridin-4-yl methanone

C12H9ClN2O

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

Molar mass calculator

Work with C13H11ClN2O in a calculation, with every element's contribution shown.

Molarity calculator

Grams of (2-Amino-5-chloro-phenyl)-(6-methyl-pyridin-3-yl)methanone for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.