4-methyl-3-nitrocinnoline

• ChemBase ID: 284151
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1([N+](=O)[O-])nnc2c(c1C)cccc2
• Canonical SMILES: [O-][N+](=O)c1nnc2c(c1C)cccc2
• InChI: InChI=1S/C9H7N3O2/c1-6-7-4-2-3-5-8(7)10-11-9(6)12(13)14/h2-5H,1H3
• InChIKey: OWQASWALVUVONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrocinnoline
• IUPAC Traditional name: 4-methyl-3-nitrocinnoline
• Synonyms: 4-methyl-3-nitrocinnoline

Database IDs

• MDL Number: MFCD02666032
• PubChem SID: 180669682
• PubChem CID: 13126927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1989937
• LogD (pH = 7.4): 2.1989937
• Log P: 2.1989937
• Molar Refractivity: 52.522 cm^3
• Polarizability: 19.697844 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%