1-acetyl-3-methylurea

• ChemBase ID: 87098
• Molecular Formular: C4H8N2O2
• Molecular Mass: 116.11852
• Monoisotopic Mass: 116.05857751
• SMILES: N(C(=O)NC)C(=O)C
• Canonical SMILES: CNC(=O)NC(=O)C
• InChI: InChI=1S/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8)
• InChIKey: XRVHSOXXNQTWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-3-methylurea
• IUPAC Traditional name: 1-acetyl-3-methylurea
• Synonyms: N-acetyl-N'-methylurea

Database IDs

• MDL Number: MFCD00026167
• PubChem SID: 162074214
• PubChem CID: 69337

CALCULATED PROPERTIES

• Acid pKa: 11.788943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1515497
• LogD (pH = 7.4): -1.151567
• Log P: -1.1515495
• Molar Refractivity: 27.6052 cm^3
• Polarizability: 10.616618 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true