[2-(cyclohex-1-en-1-yl)ethyl]urea

• ChemBase ID: 235999
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C(=O)(NCCC1=CCCCC1)N
• Canonical SMILES: NC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C9H16N2O/c10-9(12)11-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H3,10,11,12)
• InChIKey: AVRXEHITALYOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohex-1-en-1-yl)ethyl]urea
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)ethylurea
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)urea

Database IDs

• MDL Number: MFCD06342773
• PubChem SID: 164291909
• PubChem CID: 3748082

CALCULATED PROPERTIES

• Acid pKa: 15.79417
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9351609
• LogD (pH = 7.4): 0.93516093
• Log P: 0.93516093
• Molar Refractivity: 49.3123 cm^3
• Polarizability: 18.680433 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%