4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid

C12H10N4O4 — CID 79826488

IUPAC4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid
SMILESNc1nc(Nc2ccc(C(=O)O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c13-11-9(16(19)20)5-6-10(15-11)14-8-3-1-7(2-4-8)12(17)18/h1-6H,(H,17,18)(H3,13,14,15)
InChIKeyCFJXFHHYHLWILV-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.01
Rot. Bonds4

About 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid

4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid (PubChem CID 79826488) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid
PubChem CID79826488
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid
SMILESNc1nc(Nc2ccc(C(=O)O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c13-11-9(16(19)20)5-6-10(15-11)14-8-3-1-7(2-4-8)12(17)18/h1-6H,(H,17,18)(H3,13,14,15)
InChIKeyCFJXFHHYHLWILV-UHFFFAOYSA-N
XLogP2.01
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
6-N-(3-aminophenyl)-3-nitropyridine-2,6-diamine
CID 79825461
2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-cyclopropylpropanoic acid
CID 79825656
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182
3-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097286
N-(6-amino-5-nitro-2-pyridinyl)-3,5-bis(trifluoromethyl)benzamide
CID 141373198
1-[(6-amino-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 79827812
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81066215
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 114176414

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid (CID 79826488) is 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid is Nc1nc(Nc2ccc(C(=O)O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is CFJXFHHYHLWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c13-11-9(16(19)20)5-6-10(15-11)14-8-3-1-7(2-4-8)12(17)18/h1-6H,(H,17,18)(H3,13,14,15).
What are the key properties of 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid?
4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid has a molecular weight of 274.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 79826488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).