3-[(3-nitro-4-pyridinyl)amino]benzoic acid

C12H9N3O4 — CID 2944992

IUPAC3-[(3-nitro-4-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-10-4-5-13-7-11(10)15(18)19/h1-7H,(H,13,14)(H,16,17)
InChIKeyZUWZJQHKYQJMDW-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.43
Rot. Bonds4

About 3-[(3-nitro-4-pyridinyl)amino]benzoic acid

3-[(3-nitro-4-pyridinyl)amino]benzoic acid (PubChem CID 2944992) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-[(3-nitro-4-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-nitro-4-pyridinyl)amino]benzoic acid
PubChem CID2944992
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name3-[(3-nitro-4-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-10-4-5-13-7-11(10)15(18)19/h1-7H,(H,13,14)(H,16,17)
InChIKeyZUWZJQHKYQJMDW-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-[(3-nitro-4-pyridinyl)amino]benzoic acid (CID 2944992) is 3-[(3-nitro-4-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-nitro-4-pyridinyl)amino]benzoic acid is O=C(O)c1cccc(Nc2ccncc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitro-4-pyridinyl)amino]benzoic acid?
The InChIKey is ZUWZJQHKYQJMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-10-4-5-13-7-11(10)15(18)19/h1-7H,(H,13,14)(H,16,17).
What are the key properties of 3-[(3-nitro-4-pyridinyl)amino]benzoic acid?
3-[(3-nitro-4-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-[(3-nitro-4-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 2944992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).