3-iodo-8-methyl-5-nitroquinoline

• ChemBase ID: 278702
• Molecular Formular: C10H7IN2O2
• Molecular Mass: 314.07925
• Monoisotopic Mass: 313.95522547
• SMILES: c12c([N+](=O)[O-])ccc(c1ncc(c2)I)C
• Canonical SMILES: Ic1cnc2c(c1)c(ccc2C)[N+](=O)[O-]
• InChI: InChI=1S/C10H7IN2O2/c1-6-2-3-9(13(14)15)8-4-7(11)5-12-10(6)8/h2-5H,1H3
• InChIKey: RPERJJOMZVVBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-8-methyl-5-nitroquinoline
• IUPAC Traditional name: 3-iodo-8-methyl-5-nitroquinoline
• Synonyms: 3-iodo-8-methyl-5-nitroquinoline

Database IDs

• MDL Number: MFCD19982610
• PubChem SID: 164334612
• PubChem CID: 54594963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5132487
• LogD (pH = 7.4): 3.5132506
• Log P: 3.5132506
• Molar Refractivity: 65.7077 cm^3
• Polarizability: 25.714153 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.558

Product Information

• Purity: 95%