2-(cyclopentylamino)-5-nitrobenzonitrile

• ChemBase ID: 33944
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: [N+](=O)(c1cc(c(NC2CCCC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NC1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O2/c13-8-9-7-11(15(16)17)5-6-12(9)14-10-3-1-2-4-10/h5-7,10,14H,1-4H2
• InChIKey: HLOOAUXERWJSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylamino)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(cyclopentylamino)-5-nitrobenzonitrile
• Synonyms: 2-(Cyclopentylamino)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04476683
• PubChem SID: 160997251
• PubChem CID: 4307711

CALCULATED PROPERTIES

• Acid pKa: 13.452342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.596806
• LogD (pH = 7.4): 2.5968063
• Log P: 2.5968063
• Molar Refractivity: 65.7113 cm^3
• Polarizability: 23.655867 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