2-[nitroso(3-phenyl-1,2-dihydropyridin-2-ylidene)methyl]-3-phenylpyridine

• ChemBase ID: 111276
• Molecular Formular: C23H17N3O
• Molecular Mass: 351.40058
• Monoisotopic Mass: 351.13716218
• SMILES: O=N/C(=c\1/[nH]cccc1c1ccccc1)/c1c(cccn1)c1ccccc1
• Canonical SMILES: O=N/C(=c\1/[nH]cccc1c1ccccc1)/c1ncccc1c1ccccc1
• InChI: InChI=1S/C23H17N3O/c27-26-23(21-19(13-7-15-24-21)17-9-3-1-4-10-17)22-20(14-8-16-25-22)18-11-5-2-6-12-18/h1-16,24H
• InChIKey: CAPXDCRIXDYCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[nitroso(3-phenyl-1,2-dihydropyridin-2-ylidene)methyl]-3-phenylpyridine
• IUPAC Traditional name: 2-[nitroso(3-phenyl-1H-pyridin-2-ylidene)methyl]-3-phenylpyridine
• Synonyms: PHENYL-α-PYRIDYL KETOXIME

Database IDs

• CAS Number: 1826-28-4
• PubChem SID: 162089385
• PubChem CID: 20067346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8069594
• LogD (pH = 7.4): 3.811873
• Log P: 3.8119361
• Molar Refractivity: 108.8772 cm^3
• Polarizability: 41.976624 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218467

MP Biomedicals Rare Chemical collection