4-(cyclopropylamino)-3-nitrobenzonitrile

• ChemBase ID: 292117
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: N#Cc1ccc(NC2CC2)c([N+](=O)[O-])c1
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C10H9N3O2/c11-6-7-1-4-9(12-8-2-3-8)10(5-7)13(14)15/h1,4-5,8,12H,2-3H2
• InChIKey: FSRZVSJCPWOIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylamino)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-(cyclopropylamino)-3-nitrobenzonitrile
• Synonyms: 4-(Cyclopropylamino)-3-nitrobenzonitrile

Database IDs

• CAS Number: 710967-04-7
• MDL Number: MFCD03551825
• PubChem SID: 180677648
• PubChem CID: 5215354

CALCULATED PROPERTIES

• Acid pKa: 13.633593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3576689
• LogD (pH = 7.4): 2.3576686
• Log P: 2.3576689
• Molar Refractivity: 55.5051 cm^3
• Polarizability: 19.992199 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%