1-(azidomethyl)-3-nitrobenzene

• ChemBase ID: 110037
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: [O-][N+](=O)c1cc(CN=[N+]=[N-])ccc1
• Canonical SMILES: [N-]=[N+]=NCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N4O2/c8-10-9-5-6-2-1-3-7(4-6)11(12)13/h1-4H,5H2
• InChIKey: ZSACFMUAFYJZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azidomethyl)-3-nitrobenzene
• IUPAC Traditional name: 1-(azidomethyl)-3-nitrobenzene
• Synonyms: m-NITROBENZAZIDE

Database IDs

• PubChem SID: 162106329
• PubChem CID: 14612054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8687439
• LogD (pH = 7.4): 1.8524227
• Log P: 1.9662247
• Molar Refractivity: 46.4911 cm^3
• Polarizability: 16.37245 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213480

MP Biomedicals Rare Chemical collection