4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid

C13H11N3O5 — CID 115321182

IUPAC4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
SMILESCOc1ccc([N+](=O)[O-])c(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H11N3O5/c1-21-11-7-6-10(16(19)20)12(15-11)14-9-4-2-8(3-5-9)13(17)18/h2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyQHJZZSGYSIBBMR-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.44
Rot. Bonds5

About 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid

4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid (PubChem CID 115321182) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
PubChem CID115321182
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
SMILESCOc1ccc([N+](=O)[O-])c(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H11N3O5/c1-21-11-7-6-10(16(19)20)12(15-11)14-9-4-2-8(3-5-9)13(17)18/h2-7H,1H3,(H,14,15)(H,17,18)
InChIKeyQHJZZSGYSIBBMR-UHFFFAOYSA-N
XLogP2.44
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
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

methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate
CID 171599354
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
CID 171069091
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 70978458
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704
4-[(6-amino-5-nitro-2-pyridinyl)amino]benzoic acid
CID 79826488
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321439
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918200

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid?
The IUPAC name of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid (CID 115321182) is 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid is COc1ccc([N+](=O)[O-])c(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid?
The InChIKey is QHJZZSGYSIBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-21-11-7-6-10(16(19)20)12(15-11)14-9-4-2-8(3-5-9)13(17)18/h2-7H,1H3,(H,14,15)(H,17,18).
What are the key properties of 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid?
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 115321182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).