3-cyano-N,N-dimethylbenzamide

• ChemBase ID: 255268
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C(=O)(c1cc(C#N)ccc1)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C10H10N2O/c1-12(2)10(13)9-5-3-4-8(6-9)7-11/h3-6H,1-2H3
• InChIKey: CQUOVARNSKZJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-cyano-N,N-dimethylbenzamide
• Synonyms: 3-cyano-N,N-dimethylbenzamide

Database IDs

• MDL Number: MFCD07186286
• PubChem SID: 164311178
• PubChem CID: 13590399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1273342
• LogD (pH = 7.4): 1.1273345
• Log P: 1.1273345
• Molar Refractivity: 50.6514 cm^3
• Polarizability: 18.671034 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.215

Product Information

• Purity: 95%