1-azido-3-nitrobenzene

• ChemBase ID: 269141
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: [N+](=O)(c1cc(N=[N+]=[N-])ccc1)[O-]
• Canonical SMILES: [N-]=[N+]=Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N4O2/c7-9-8-5-2-1-3-6(4-5)10(11)12/h1-4H
• InChIKey: AMLBZFBNQYJIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-nitrobenzene
• IUPAC Traditional name: 1-azido-3-nitrobenzene
• Synonyms: 1-azido-3-nitrobenzene

Database IDs

• MDL Number: MFCD00624096
• PubChem SID: 164325051
• PubChem CID: 150927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.219554
• LogD (pH = 7.4): 2.219554
• Log P: 2.3335996
• Molar Refractivity: 43.6703 cm^3
• Polarizability: 14.535886 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%