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

• ChemBase ID: 121755
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=N\O)(\c1ncccc1)/CCCCCC
• Canonical SMILES: CCCCCC/C(=N/O)/c1ccccn1
• InChI: InChI=1S/C12H18N2O/c1-2-3-4-5-9-12(14-15)11-8-6-7-10-13-11/h6-8,10,15H,2-5,9H2,1H3/b14-12-
• InChIKey: IMBPTFHRKCPHPX-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(pyridin-2-yl)heptylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(pyridin-2-yl)heptylidene]hydroxylamine
• Synonyms: (Z)-1-(pyridin-2-yl)heptan-1-one oxime

Database IDs

• PubChem SID: 162216108
• PubChem CID: 5914150

CALCULATED PROPERTIES

• Acid pKa: 9.4596615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.186025
• LogD (pH = 7.4): 3.1828268
• Log P: 3.1873615
• Molar Refractivity: 60.7845 cm^3
• Polarizability: 23.732113 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true