2-cyclopropyl-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 252946
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(nc2c([nH]1)ccc([N+](=O)[O-])c2)C1CC1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)C1CC1
• InChI: InChI=1S/C10H9N3O2/c14-13(15)7-3-4-8-9(5-7)12-10(11-8)6-1-2-6/h3-6H,1-2H2,(H,11,12)
• InChIKey: QKWXLTTXVGJHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-cyclopropyl-5-nitro-1H-1,3-benzodiazole
• Synonyms: 2-cyclopropyl-5-nitro-1H-benzimidazole

Database IDs

• MDL Number: MFCD08691249
• PubChem SID: 164308856
• PubChem CID: 16227522

CALCULATED PROPERTIES

• Acid pKa: 11.433335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0640209
• LogD (pH = 7.4): 2.1018078
• Log P: 2.102349
• Molar Refractivity: 54.1331 cm^3
• Polarizability: 21.225212 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%