3-[(5-nitro-2-pyridinyl)amino]benzoic acid

C12H9N3O4 — CID 2858481

IUPAC3-[(5-nitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-5-4-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)
InChIKeyVVCYOKXYZSEPRB-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.43
Rot. Bonds4

About 3-[(5-nitro-2-pyridinyl)amino]benzoic acid

3-[(5-nitro-2-pyridinyl)amino]benzoic acid (PubChem CID 2858481) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-[(5-nitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-nitro-2-pyridinyl)amino]benzoic acid
PubChem CID2858481
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name3-[(5-nitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-5-4-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)
InChIKeyVVCYOKXYZSEPRB-UHFFFAOYSA-N
XLogP2.43
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-nitro-2-pyridinyl)amino]benzoic 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-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[(4-cyano-3-nitro-2-pyridinyl)amino]benzoic acid
CID 82793406
N-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
3-[(6-oxo-1H-pyridazin-3-yl)amino]benzoic acid
CID 71521390
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-5-nitropyridin-2-amine
CID 133273120
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine
CID 133293583
3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
CID 15384548

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-[(5-nitro-2-pyridinyl)amino]benzoic acid (CID 2858481) is 3-[(5-nitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-nitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-[(5-nitro-2-pyridinyl)amino]benzoic acid is O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 3-[(5-nitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is VVCYOKXYZSEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-5-4-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17).
What are the key properties of 3-[(5-nitro-2-pyridinyl)amino]benzoic acid?
3-[(5-nitro-2-pyridinyl)amino]benzoic acid has a molecular weight of 259.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 2858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).