3-iodo-8-nitroquinoline

• ChemBase ID: 71423
• Molecular Formular: C9H5IN2O2
• Molecular Mass: 300.05267
• Monoisotopic Mass: 299.93957541
• SMILES: [N+](=O)(c1c2ncc(cc2ccc1)I)[O-]
• Canonical SMILES: Ic1cnc2c(c1)cccc2[N+](=O)[O-]
• InChI: InChI=1S/C9H5IN2O2/c10-7-4-6-2-1-3-8(12(13)14)9(6)11-5-7/h1-5H
• InChIKey: JTOBADNVHAZTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-8-nitroquinoline
• IUPAC Traditional name: 3-iodo-8-nitroquinoline
• Synonyms: 3-Iodo-8-nitroquinoline

Database IDs

• CAS Number: 497084-46-5
• MDL Number: MFCD09261162
• PubChem SID: 162037013
• PubChem CID: 12032367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.999828
• LogD (pH = 7.4): 2.999829
• Log P: 2.999829
• Molar Refractivity: 60.6665 cm^3
• Polarizability: 23.97523 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 120 - 121 °C; 120-121°C
• Hydrophobicity(logP): 3.059

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; 95%