3-(2-chloroanilino)-2-nitrobenzoic acid

C13H9ClN2O4 — CID 115542075

IUPAC3-(2-chloroanilino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O4/c14-9-5-1-2-6-10(9)15-11-7-3-4-8(13(17)18)12(11)16(19)20/h1-7,15H,(H,17,18)
InChIKeyBZSQVXOYBWPIBM-UHFFFAOYSA-N
MW292.68 g/mol
LogP3.69
Rot. Bonds4

About 3-(2-chloroanilino)-2-nitrobenzoic acid

3-(2-chloroanilino)-2-nitrobenzoic acid (PubChem CID 115542075) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is 3-(2-chloroanilino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-chloroanilino)-2-nitrobenzoic acid
PubChem CID115542075
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name3-(2-chloroanilino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O4/c14-9-5-1-2-6-10(9)15-11-7-3-4-8(13(17)18)12(11)16(19)20/h1-7,15H,(H,17,18)
InChIKeyBZSQVXOYBWPIBM-UHFFFAOYSA-N
XLogP3.69
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-chloroanilino)-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-2-nitrobenzoic acid?
The IUPAC name of 3-(2-chloroanilino)-2-nitrobenzoic acid (CID 115542075) is 3-(2-chloroanilino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-chloroanilino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-chloroanilino)-2-nitrobenzoic acid is O=C(O)c1cccc(Nc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloroanilino)-2-nitrobenzoic acid?
The InChIKey is BZSQVXOYBWPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c14-9-5-1-2-6-10(9)15-11-7-3-4-8(13(17)18)12(11)16(19)20/h1-7,15H,(H,17,18).
What are the key properties of 3-(2-chloroanilino)-2-nitrobenzoic acid?
3-(2-chloroanilino)-2-nitrobenzoic acid has a molecular weight of 292.68 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-2-nitrobenzoic acid is sourced from PubChem (CID 115542075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).