2-[3-(cyclohex-1-en-1-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 259090
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(=O)n(c2c(n1C1=CCCCC1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(c2c1cccc2)C1=CCCCC1
• InChI: InChI=1S/C15H16N2O3/c18-14(19)10-16-12-8-4-5-9-13(12)17(15(16)20)11-6-2-1-3-7-11/h4-6,8-9H,1-3,7,10H2,(H,18,19)
• InChIKey: RTCNCJYIXJQJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyclohex-1-en-1-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(cyclohex-1-en-1-yl)-2-oxo-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: 2-[3-(cyclohex-1-en-1-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD11857942
• PubChem SID: 164315000
• PubChem CID: 39870952

CALCULATED PROPERTIES

• Acid pKa: 3.941392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61458
• LogD (pH = 7.4): -1.0113099
• Log P: 2.1804054
• Molar Refractivity: 74.8188 cm^3
• Polarizability: 28.051796 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%