6-nitro-4-oxo-1,4-dihydroquinoline-3-carbonitrile

• ChemBase ID: 253546
• Molecular Formular: C10H5N3O3
• Molecular Mass: 215.165
• Monoisotopic Mass: 215.03309104
• SMILES: c12c(=O)c(c[nH]c2ccc([N+](=O)[O-])c1)C#N
• Canonical SMILES: N#Cc1c[nH]c2c(c1=O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H5N3O3/c11-4-6-5-12-9-2-1-7(13(15)16)3-8(9)10(6)14/h1-3,5H,(H,12,14)
• InChIKey: PZIXIFBGEDRCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-4-oxo-1,4-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-nitro-4-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 6-nitro-4-oxo-1,4-dihydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09040576
• PubChem SID: 164309456
• PubChem CID: 11053042

CALCULATED PROPERTIES

• Acid pKa: 6.700619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6765983
• LogD (pH = 7.4): 1.0199666
• Log P: 1.7017728
• Molar Refractivity: 57.397 cm^3
• Polarizability: 19.712687 Å^3
• Polar Surface Area: 98.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%