N-(cyanomethyl)-4-methylbenzamide

• ChemBase ID: 113265
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C(=O)(c1ccc(cc1)C)NCC#N
• Canonical SMILES: N#CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H10N2O/c1-8-2-4-9(5-3-8)10(13)12-7-6-11/h2-5H,7H2,1H3,(H,12,13)
• InChIKey: MIDDMBTVJHCISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyanomethyl)-4-methylbenzamide
• IUPAC Traditional name: N-(cyanomethyl)-4-methylbenzamide
• Synonyms: N-(Cyanomethyl)-4-methylbenzamide

Database IDs

• MDL Number: MFCD00548034
• PubChem SID: 162097948
• PubChem CID: 2046664

CALCULATED PROPERTIES

• Acid pKa: 14.708054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0969157
• LogD (pH = 7.4): 1.0969157
• Log P: 1.0969157
• Molar Refractivity: 50.1382 cm^3
• Polarizability: 18.450655 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.991

Product Information

• Purity: 90+%