N-(cyanomethyl)-N-cyclopropylbenzamide

• ChemBase ID: 276449
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=O)(N(C1CC1)CC#N)c1ccccc1
• Canonical SMILES: N#CCN(C(=O)c1ccccc1)C1CC1
• InChI: InChI=1S/C12H12N2O/c13-8-9-14(11-6-7-11)12(15)10-4-2-1-3-5-10/h1-5,11H,6-7,9H2
• InChIKey: XVNQZEUSOZMWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyanomethyl)-N-cyclopropylbenzamide
• IUPAC Traditional name: N-(cyanomethyl)-N-cyclopropylbenzamide
• Synonyms: N-(cyanomethyl)-N-cyclopropylbenzamide

Database IDs

• MDL Number: MFCD19348789
• PubChem SID: 164332359
• PubChem CID: 51093404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2727349
• LogD (pH = 7.4): 1.272735
• Log P: 1.272735
• Molar Refractivity: 57.2049 cm^3
• Polarizability: 21.480282 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%