(2-ethylbut-2-enoyl)urea

• ChemBase ID: 106742
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: CC/C(=C\C)/C(=O)NC(=O)N
• Canonical SMILES: CC/C(=C\C)/C(=O)NC(=O)N
• InChI: InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)
• InChIKey: QCUPYFTWJOZAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethylbut-2-enoyl)urea
• IUPAC Traditional name: 2-ethylbut-2-enoylurea
• Synonyms: cis-2-ETHYLCROTONYLUREA

Database IDs

• PubChem SID: 162105618
• PubChem CID: 5354486

CALCULATED PROPERTIES

• Acid pKa: 11.848627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6078214
• LogD (pH = 7.4): 0.6078063
• Log P: 0.6078216
• Molar Refractivity: 41.9878 cm^3
• Polarizability: 15.832322 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201271

MP Biomedicals Rare Chemical collection