(4-Amino-5-methylisoxazol-3-yl)phenylmethanone

C11H10N2O2, 202.213 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic ketone

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₁₁H₁₀N₂O₂
Molecular weight: 202.213 g/mol
Exact mass: 202.074228 g/mol
SMILES: Cc1onc(C(=O)c2ccccc2)c1N
InChI: InChI=1S/C11H10N2O2/c1-7-9(12)10(13-15-7)11(14)8-5-3-2-4-6-8/h2-6H,12H2,1H3
InChIKey: JPXAMCRVJZDHKS-UHFFFAOYSA-N

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Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 1.7962calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 69.12 Å²calculated · 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: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 2calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 55.5269 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.0909calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.7536calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon11 atoms · 65.3% by mass
O Oxygen2 atoms · 15.8% by mass
N Nitrogen2 atoms · 13.9% by mass
H Hydrogen10 atoms · 5.0% by mass

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

Structure

Heavy atoms, hydrogen excluded: 15
Total atoms, hydrogen included: 25
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.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

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 (4-Amino-5-methylisoxazol-3-yl)phenylmethanone yet.

Other names for it

No systematic name is recorded.

The sources also call it (4-amino-5-methylisoxazol-3-yl)-phenylmethanone.

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-4,5-dimethylthiophen-3-yl)(phenyl)methanone

C13H13NOS

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.

Where to next

Molar mass calculator

Work with C11H10N2O2 in a calculation, with every element's contribution shown.

Open in ReactionLens

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