N-[(1Z)-2-(pyridin-2-yl)cyclohexylidene]hydroxylamine

• ChemBase ID: 113330
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1(/C(=N\O)/CCCC1)c1ncccc1
• Canonical SMILES: O/N=C\1/CCCCC1c1ccccn1
• InChI: InChI=1S/C11H14N2O/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h3-4,6,8-9,14H,1-2,5,7H2/b13-11-
• InChIKey: GVMAYKQRHPICEB-QBFSEMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1Z)-2-(pyridin-2-yl)cyclohexylidene]hydroxylamine
• IUPAC Traditional name: N-[(1Z)-2-(pyridin-2-yl)cyclohexylidene]hydroxylamine
• Synonyms: 2-Pyridin-2-yl-cyclohexanone oxime

Database IDs

• CAS Number: 3297-68-5
• MDL Number: MFCD03011704
• PubChem SID: 162098369
• PubChem CID: 5707866

CALCULATED PROPERTIES

• Acid pKa: 11.120672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3159032
• LogD (pH = 7.4): 2.342212
• Log P: 2.3426423
• Molar Refractivity: 54.2097 cm^3
• Polarizability: 21.164742 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.615

Product Information

• Purity: 95+%