4-cyano-N-cyclopropylbenzamide

• ChemBase ID: 253244
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: C(=O)(NC1CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C11H10N2O/c12-7-8-1-3-9(4-2-8)11(14)13-10-5-6-10/h1-4,10H,5-6H2,(H,13,14)
• InChIKey: MQJUAUJFLSEKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-cyclopropylbenzamide
• IUPAC Traditional name: 4-cyano-N-cyclopropylbenzamide
• Synonyms: 4-cyano-N-cyclopropylbenzamide

Database IDs

• MDL Number: MFCD03015519
• PubChem SID: 164309154
• PubChem CID: 5004786

CALCULATED PROPERTIES

• Acid pKa: 14.6412325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3692226
• LogD (pH = 7.4): 1.3692229
• Log P: 1.3692229
• Molar Refractivity: 52.9659 cm^3
• Polarizability: 19.785528 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.116

Product Information

• Purity: 95%