3-amino-2-nitrobenzoic acid

• ChemBase ID: 288146
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: Nc1cccc(C(=O)O)c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)cccc1C(=O)O
• InChI: InChI=1S/C7H6N2O4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,8H2,(H,10,11)
• InChIKey: FGMRHNYMZYMARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-nitrobenzoic acid
• IUPAC Traditional name: 3-amino-2-nitrobenzoic acid
• Synonyms: 2-Nitro-3-aminobenzoic acid

Database IDs

• CAS Number: 116465-92-0
• MDL Number: MFCD00033889
• PubChem SID: 180673677
• PubChem CID: 3603687

CALCULATED PROPERTIES

• Acid pKa: 2.3637962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5971764
• LogD (pH = 7.4): -2.1242688
• Log P: 1.391887
• Molar Refractivity: 44.3351 cm^3
• Polarizability: 15.834245 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%