N-[(1Z)-2-methylcyclohexylidene]hydroxylamine

• ChemBase ID: 60205
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C\1(=N/O)/C(C)CCCC1
• Canonical SMILES: O/N=C\1/CCCCC1C
• InChI: InChI=1S/C7H13NO/c1-6-4-2-3-5-7(6)8-9/h6,9H,2-5H2,1H3/b8-7-
• InChIKey: MDIFHVYPHRHKLB-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1Z)-2-methylcyclohexylidene]hydroxylamine
• IUPAC Traditional name: N-[(1Z)-2-methylcyclohexylidene]hydroxylamine
• Synonyms: (1Z)-2-Methylcyclohexanone oxime

Database IDs

• MDL Number: MFCD17257273
• PubChem SID: 162025946
• PubChem CID: 5362692

CALCULATED PROPERTIES

• Acid pKa: 11.966019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0386198
• LogD (pH = 7.4): 2.040623
• Log P: 2.0406604
• Molar Refractivity: 36.6436 cm^3
• Polarizability: 14.31213 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false