4-(cyclopentylamino)-3-nitrobenzoic acid

• ChemBase ID: 49554
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1([N+](=O)[O-])c(NC2CCCC2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC1CCCC1)C(=O)O
• InChI: InChI=1S/C12H14N2O4/c15-12(16)8-5-6-10(11(7-8)14(17)18)13-9-3-1-2-4-9/h5-7,9,13H,1-4H2,(H,15,16)
• InChIKey: CNIQZZBIZUJGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(cyclopentylamino)-3-nitrobenzoic acid
• Synonyms: 4-(Cyclopentylamino)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09031721
• PubChem SID: 162054317
• PubChem CID: 11565047

CALCULATED PROPERTIES

• Acid pKa: 4.355003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.875044
• LogD (pH = 7.4): 0.12601732
• Log P: 3.0482929
• Molar Refractivity: 67.2459 cm^3
• Polarizability: 24.215963 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false