4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid

C20H14N2O6 — CID 53446022

IUPAC4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2N(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14N2O6/c23-19(24)13-10-11-16(18(12-13)22(27)28)15-8-4-5-9-17(15)21(20(25)26)14-6-2-1-3-7-14/h1-12H,(H,23,24)(H,25,26)
InChIKeyVTAXUQDPECAYNX-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.78
Rot. Bonds5

About 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid

4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid (PubChem CID 53446022) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid
PubChem CID53446022
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2N(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14N2O6/c23-19(24)13-10-11-16(18(12-13)22(27)28)15-8-4-5-9-17(15)21(20(25)26)14-6-2-1-3-7-14/h1-12H,(H,23,24)(H,25,26)
InChIKeyVTAXUQDPECAYNX-UHFFFAOYSA-N
XLogP4.78
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.78
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 4-[2-(N-carboxyanilino)phenyl]-3-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-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
4-anilino-3-nitrobenzoic acid
CID 3824366
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
phenyl-[2-(trifluoromethyl)phenyl]carbamic acid
CID 66619011
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134634430

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid (CID 53446022) is 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid is O=C(O)c1ccc(-c2ccccc2N(C(=O)O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid?
The InChIKey is VTAXUQDPECAYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6/c23-19(24)13-10-11-16(18(12-13)22(27)28)15-8-4-5-9-17(15)21(20(25)26)14-6-2-1-3-7-14/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid?
4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid has a molecular weight of 378.34 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid is sourced from PubChem (CID 53446022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).