N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 85295
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: O=C(c1ccccc1)NCC=C
• Canonical SMILES: C=CCNC(=O)c1ccccc1
• InChI: InChI=1S/C10H11NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,11,12)
• InChIKey: KJVRLFWTIGWXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allylbenzamide

Database IDs

• MDL Number: MFCD00048165
• PubChem SID: 162072411
• PubChem CID: 307242

CALCULATED PROPERTIES

• Acid pKa: 15.019799
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7788117
• LogD (pH = 7.4): 1.7788119
• Log P: 1.778812
• Molar Refractivity: 49.1958 cm^3
• Polarizability: 18.446274 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true