2-(cyclopropylamino)-5-nitrobenzonitrile

• ChemBase ID: 33943
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: [N+](=O)(c1cc(c(NC2CC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NC1CC1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O2/c11-6-7-5-9(13(14)15)3-4-10(7)12-8-1-2-8/h3-5,8,12H,1-2H2
• InChIKey: GLERGCQGOPMYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(cyclopropylamino)-5-nitrobenzonitrile
• Synonyms: 2-(Cyclopropylamino)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD05394165
• PubChem SID: 160997250
• PubChem CID: 17221329

CALCULATED PROPERTIES

• Acid pKa: 13.444999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7076689
• LogD (pH = 7.4): 1.7076689
• Log P: 1.7076689
• Molar Refractivity: 56.5093 cm^3
• Polarizability: 19.991482 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false