3-(6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

• ChemBase ID: 298826
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: c1cc(cc(c1)c1ccc(=O)[nH]n1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H7N3O/c12-7-8-2-1-3-9(6-8)10-4-5-11(15)14-13-10/h1-6H,(H,14,15)
• InChIKey: INFIYPRKBSENAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
• IUPAC Traditional name: 3-(6-oxo-1H-pyridazin-3-yl)benzonitrile
• Synonyms: 3-(6-Oxo-1,6-dihydro-3-pyridazinyl)benzonitrile; 3-(6-羰基-1,6-二氢-3-哒嗪基)哌啶-4-甲酰胺

Database IDs

• MDL Number: MFCD16482247
• PubChem SID: 180684357
• PubChem CID: 20326520

CALCULATED PROPERTIES

• Acid pKa: 10.345068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2159733
• LogD (pH = 7.4): 1.2155424
• Log P: 1.2159787
• Molar Refractivity: 56.425 cm^3
• Polarizability: 20.4784 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%