3-amino-2-hydroxy-5-nitrobenzoic acid

• ChemBase ID: 125364
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: [O-][N+](=O)c1cc(C(=O)O)c(O)c(N)c1
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H6N2O5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,8H2,(H,11,12)
• InChIKey: JFTUSFFYSRNFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-hydroxy-5-nitrobenzoic acid
• IUPAC Traditional name: 3-amino-5-nitrosalicylic acid
• Synonyms: 3-Amino-5-nitrosalicylic acid

Database IDs

• CAS Number: 831-51-6
• PubChem SID: 162219714
• PubChem CID: 5095842
• Chemspider ID: 4271595
• Wikipedia Title: 3-Amino-5-nitrosalicylic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.1036105
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3103712
• LogD (pH = 7.4): -2.3774095
• Log P: 0.91898066
• Molar Refractivity: 47.3202 cm^3
• Polarizability: 16.528608 Å^3
• Polar Surface Area: 129.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.730 ± 0.06 g/cm3