N-(cyanomethyl)-N-methylbenzamide

• ChemBase ID: 276448
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C(=O)(N(CC#N)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1)CC#N
• InChI: InChI=1S/C10H10N2O/c1-12(8-7-11)10(13)9-5-3-2-4-6-9/h2-6H,8H2,1H3
• InChIKey: GDBYUGHUQFIWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16150919
• PubChem SID: 164332358
• PubChem CID: 14920666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8071704
• LogD (pH = 7.4): 0.8071704
• Log P: 0.8071704
• Molar Refractivity: 49.9937 cm^3
• Polarizability: 18.52669 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%