2-[(1E,4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile

• ChemBase ID: 305114
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C1[C@H](C=C/C(=C\C#N)/[C@H]1O)O
• Canonical SMILES: O[C@H]1C[C@@H](O)C=C/C/1=C\C#N
• InChI: InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+/t7-,8-/m0/s1
• InChIKey: OKLUWXIZGZHBKD-GODNPXJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E,4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
• IUPAC Traditional name: 2-[(1E,4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile
• Synonyms: Coclauril

Database IDs

• CAS Number: 127350-68-9

CALCULATED PROPERTIES

• Acid pKa: 14.262936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6387986
• LogD (pH = 7.4): -0.63879865
• Log P: -0.6387986
• Molar Refractivity: 42.331 cm^3
• Polarizability: 15.354528 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 95.0