(E)-N-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}hydroxylamine

• ChemBase ID: 287432
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C=C(C1CC=C(/C=N/O)CC1)C
• Canonical SMILES: O/N=C/C1=CCC(CC1)C(=C)C
• InChI: InChI=1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,7,10,12H,1,4-6H2,2H3/b11-7+
• InChIKey: XCOJIVIDDFTHGB-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}hydroxylamine
• IUPAC Traditional name: perillartine
• Synonyms: (E)-4-(Prop-1-en-2-yl)cyclohex-1-enecarbaldehyde oxime

Database IDs

• CAS Number: 30950-27-7
• MDL Number: MFCD00019421
• PubChem SID: 180672963
• PubChem CID: 5365782

CALCULATED PROPERTIES

• Acid pKa: 11.469769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2579293
• LogD (pH = 7.4): 2.2622745
• Log P: 2.2623687
• Molar Refractivity: 51.0938 cm^3
• Polarizability: 19.361795 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%