3-(5-nitro-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 14655
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: c12c([nH]c(n2)CCC(=O)O)ccc(c1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c14-10(15)4-3-9-11-7-2-1-6(13(16)17)5-8(7)12-9/h1-2,5H,3-4H2,(H,11,12)(H,14,15)
• InChIKey: UPLXRNJPINFWOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-nitro-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-nitro-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(5-Nitro-1H-benzoimidazol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD03357066
• PubChem SID: 160977962
• PubChem CID: 1080114

CALCULATED PROPERTIES

• Acid pKa: 3.2787282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8898332
• LogD (pH = 7.4): -2.2391863
• Log P: 0.28211102
• Molar Refractivity: 57.6272 cm^3
• Polarizability: 22.609283 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false