4-[(5-nitro-2-pyridinyl)amino]benzoic acid

C12H9N3O4 — CID 2842438

IUPAC4-[(5-nitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H9N3O4/c16-12(17)8-1-3-9(4-2-8)14-11-6-5-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)
InChIKeyNPWJAJJRRULVHY-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.43
Rot. Bonds4

About 4-[(5-nitro-2-pyridinyl)amino]benzoic acid

4-[(5-nitro-2-pyridinyl)amino]benzoic acid (PubChem CID 2842438) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 4-[(5-nitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-nitro-2-pyridinyl)amino]benzoic acid
PubChem CID2842438
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name4-[(5-nitro-2-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C12H9N3O4/c16-12(17)8-1-3-9(4-2-8)14-11-6-5-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)
InChIKeyNPWJAJJRRULVHY-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'}

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Related Compounds

3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
N-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 125466945
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid
CID 79826488
1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl carbamate
CID 175390185
[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
CID 175390180
N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
CID 4764010
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
(2S)-2-amino-3-[4-[4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoic acid;dihydrochloride
CID 68906740
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 4-[(5-nitro-2-pyridinyl)amino]benzoic acid (CID 2842438) is 4-[(5-nitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-nitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-nitro-2-pyridinyl)amino]benzoic acid is O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 4-[(5-nitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is NPWJAJJRRULVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-12(17)8-1-3-9(4-2-8)14-11-6-5-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17).
What are the key properties of 4-[(5-nitro-2-pyridinyl)amino]benzoic acid?
4-[(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 4-[(5-nitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 2842438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).