3-methyl-1-(prop-2-enoyl)urea

• ChemBase ID: 254581
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: N(C(=O)NC)C(=O)C=C
• Canonical SMILES: CNC(=O)NC(=O)C=C
• InChI: InChI=1S/C5H8N2O2/c1-3-4(8)7-5(9)6-2/h3H,1H2,2H3,(H2,6,7,8,9)
• InChIKey: UCYGHRXBZDCUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(prop-2-enoyl)urea
• IUPAC Traditional name: 3-methyl-1-(prop-2-enoyl)urea
• Synonyms: N-[(methylamino)carbonyl]acrylamide

Database IDs

• MDL Number: MFCD09863314
• PubChem SID: 164310491
• PubChem CID: 22568317

CALCULATED PROPERTIES

• Acid pKa: 11.871732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.39525667
• LogD (pH = 7.4): -0.39527097
• Log P: -0.3952565
• Molar Refractivity: 32.2529 cm^3
• Polarizability: 12.180712 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.183

Product Information

• Purity: 95%