(2-acetyl-3-oxobut-1-en-1-yl)urea

• ChemBase ID: 57268
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: C(=CNC(=O)N)(C(=O)C)C(=O)C
• Canonical SMILES: NC(=O)NC=C(C(=O)C)C(=O)C
• InChI: InChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3H,1-2H3,(H3,8,9,12)
• InChIKey: KKBGVMUBPMZQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-acetyl-3-oxobut-1-en-1-yl)urea
• IUPAC Traditional name: 2-acetyl-3-oxobut-1-en-1-ylurea
• Synonyms: N-(2-Acetyl-3-oxobut-1-en-1-yl)urea

Database IDs

• CAS Number: 6971-56-8
• MDL Number: MFCD00025455
• PubChem SID: 162062031
• PubChem CID: 248914

CALCULATED PROPERTIES

• Acid pKa: 13.684685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96285087
• LogD (pH = 7.4): -0.9628511
• Log P: -0.96285087
• Molar Refractivity: 42.2236 cm^3
• Polarizability: 15.97022 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false