2-(cyclohex-3-en-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 248797
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: n1c([nH]c2c1cccc2)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H14N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-2,4-5,8-10H,3,6-7H2,(H,14,15)
• InChIKey: OAHBJWHRMOTVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00447522
• PubChem SID: 164304707
• PubChem CID: 3618622

CALCULATED PROPERTIES

• Acid pKa: 12.371018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5662923
• LogD (pH = 7.4): 3.1180162
• Log P: 3.1341493
• Molar Refractivity: 61.728 cm^3
• Polarizability: 24.72417 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.471

Product Information

• Purity: 95%