1,4-dihydrocinnolin-4-one

• ChemBase ID: 69697
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: [nH]1ncc(=O)c2ccccc12
• Canonical SMILES: O=c1cn[nH]c2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• InChIKey: UFMBERDMCRCVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydrocinnolin-4-one
• IUPAC Traditional name: cinnoline-4-one
• Synonyms: 1H-Cinnolin-4-one; Cinnolin-4(1H)-one

Database IDs

• CAS Number: 18514-84-6
• MDL Number: MFCD08704234
• PubChem SID: 162035422
• PubChem CID: 255799

CALCULATED PROPERTIES

• Acid pKa: 8.308802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4114885
• LogD (pH = 7.4): 2.3625996
• Log P: 2.4121828
• Molar Refractivity: 42.9968 cm^3
• Polarizability: 15.190909 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%