[2-(propan-2-yl)pent-4-enoyl]urea

• ChemBase ID: 130292
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: O=C(NC(=O)N)C(C(C)C)CC=C
• Canonical SMILES: C=CCC(C(=O)NC(=O)N)C(C)C
• InChI: InChI=1S/C9H16N2O2/c1-4-5-7(6(2)3)8(12)11-9(10)13/h4,6-7H,1,5H2,2-3H3,(H3,10,11,12,13)
• InChIKey: KSUUMAWCGDNLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)pent-4-enoyl]urea
• IUPAC Traditional name: (2-isopropylpent-4-enoyl)urea
• Synonyms: Apronal

Database IDs

• CAS Number: 528-92-7
• PubChem SID: 162224571
• PubChem CID: 10715
• ATC CODE: N05CM12
• CHEMBL: 509282
• Chemspider ID: 10264
• KEGG ID: D03975
• Unique Ingredient Identifier: V18J24E25E
• Wikipedia Title: Apronal

CALCULATED PROPERTIES

• Acid pKa: 11.754021
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1850334
• LogD (pH = 7.4): 1.1850147
• Log P: 1.1850337
• Molar Refractivity: 50.3056 cm^3
• Polarizability: 19.497524 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal