1-(cyclohex-1-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 259089
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1=CCCCC1
• Canonical SMILES: O=c1[nH]c2c(n1C1=CCCCC1)cccc2
• InChI: InChI=1S/C13H14N2O/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2,(H,14,16)
• InChIKey: YNUIAKDUHMTHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-1-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(cyclohex-1-en-1-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(cyclohex-1-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD12197003
• PubChem SID: 164314999
• PubChem CID: 45791399

CALCULATED PROPERTIES

• Acid pKa: 12.717406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6574225
• LogD (pH = 7.4): 2.6574206
• Log P: 2.6574228
• Molar Refractivity: 65.6183 cm^3
• Polarizability: 23.834648 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%