(2E)-but-2-enamide

• ChemBase ID: 53626
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: C(=O)(/C=C/C)N
• Canonical SMILES: C/C=C/C(=O)N
• InChI: InChI=1S/C4H7NO/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
• InChIKey: NQQRXZOPZBKCNF-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enamide
• IUPAC Traditional name: 2-butenamide (9CI)
• Synonyms: 2-Butenamide; (E)-Crotonamide; trans-1-(Aminocarbonyl)-2-methyl-ethylene; NSC 11802; trans-2-Butenamide

Database IDs

• CAS Number: 625-37-6; 23350-58-5
• MDL Number: MFCD00059859
• PubChem SID: 162058389
• PubChem CID: 5354487

CALCULATED PROPERTIES

• Acid pKa: 16.828648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.11262384
• LogD (pH = 7.4): 0.11263947
• Log P: 0.11263967
• Molar Refractivity: 24.7871 cm^3
• Polarizability: 9.068256 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Powder
• Melting Point: 140-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false