benzyl N-(prop-2-en-1-yl)carbamate

• ChemBase ID: 85310
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O=C(OCc1ccccc1)NCC=C
• Canonical SMILES: C=CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO2/c1-2-8-12-11(13)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,12,13)
• InChIKey: OSLGKRDOEMLAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(prop-2-en-1-yl)carbamate
• IUPAC Traditional name: benzyl N-(prop-2-en-1-yl)carbamate
• Synonyms: Benzyl N-allylcarbamate

Database IDs

• MDL Number: MFCD01570995
• PubChem SID: 162072426
• PubChem CID: 562279

CALCULATED PROPERTIES

• Acid pKa: 14.906917
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2684019
• LogD (pH = 7.4): 2.2684019
• Log P: 2.2684019
• Molar Refractivity: 54.7615 cm^3
• Polarizability: 21.188068 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant