1,2-Benzenedicarboxylic acid, 4-nitro-

C8H5NO6, 211.129 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic carboxylic acid

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: C₈H₅NO₆
Molecular weight: 211.129 g/mol
Exact mass: 211.011687 g/mol
SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChI: InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: SLBQXWXKPNIVSQ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

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: 0.9912calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 117.74 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 2calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 3calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 47.015 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.568calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon8 atoms · 45.5% by mass
O Oxygen6 atoms · 45.5% by mass
N Nitrogen1 atom · 6.6% by mass
H Hydrogen5 atoms · 2.4% 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: 20
Rings: 1
Aromatic rings: 1
Stereocentres: 0
Formal charge: 0

Functional groups

Carboxylic acid
A carbon double-bonded to oxygen and bonded to an –OH group; acidic.
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 1,2-Benzenedicarboxylic acid, 4-nitro- yet.

Other names for it

No systematic name is recorded.

The sources also call it 4-Nitrophthalic acid, p-Nitrophthalic acid, 4-nitrobenzene-1,2-dicarboxylic acid, 5-Nitrophthalic acid, Phthalic acid, 4-nitro-, 4-Nitrophthalicacid, 4-Nitrophthalic Acid 100 ng/ml in Water, 4-Nitro-1,2-benzenedicarboxylic Acid, 4-nitro-phthalic acid, 4-Nitrophthalic acid, 92%, 4-Nitrobenzene-1,2-dioic acid, 4-Nitrophthalic acid, >=97.0%.

Structurally related

Nothing structurally close to 1,2-Benzenedicarboxylic acid, 4-nitro- has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 1,2-Benzenedicarboxylic acid, 4-nitro-. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,4-Dioxane

used as a reactant

C₄H₈O₂, 88.106 g/mol.

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.