4-methyl-5-nitroisoquinoline

• ChemBase ID: 173943
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(cccc2c1c(cnc2)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(C)cnc2
• InChI: InChI=1S/C10H8N2O2/c1-7-5-11-6-8-3-2-4-9(10(7)8)12(13)14/h2-6H,1H3
• InChIKey: RDIJVEJSTUYLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitroisoquinoline
• IUPAC Traditional name: 4-methyl-5-nitroisoquinoline
• Synonyms: 4-Methyl-5-nitro-isoquinoline; 4-Methyl-5-nitroisoquinoline

Database IDs

• CAS Number: 194032-17-2
• PubChem SID: 164229853
• PubChem CID: 22121929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.19212
• LogD (pH = 7.4): 2.1983752
• Log P: 2.1984558
• Molar Refractivity: 52.7172 cm^3
• Polarizability: 20.562471 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid