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

• ChemBase ID: 85294
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: O=CNCC=C
• Canonical SMILES: C=CCNC=O
• InChI: InChI=1S/C4H7NO/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6)
• InChIKey: SHIGCAOWAAOWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)formamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)formamide
• Synonyms: N-(Prop-2-en-1-yl)formamide; N-Allylformamide

Database IDs

• CAS Number: 16250-37-6
• MDL Number: MFCD00964341
• PubChem SID: 162072410
• PubChem CID: 254129

CALCULATED PROPERTIES

• Acid pKa: 16.395994
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12406155
• LogD (pH = 7.4): -0.12406115
• Log P: -0.124061145
• Molar Refractivity: 24.0348 cm^3
• Polarizability: 9.068256 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful