1-(2-nitrophenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 257052
• Molecular Formular: C7H5N5O2
• Molecular Mass: 191.1469
• Monoisotopic Mass: 191.04432443
• SMILES: n1(nnnc1)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1cnnn1
• InChI: InChI=1S/C7H5N5O2/c13-12(14)7-4-2-1-3-6(7)11-5-8-9-10-11/h1-5H
• InChIKey: MVKPWJIORBIWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(2-nitrophenyl)-1,2,3,4-tetrazole
• Synonyms: 1-(2-nitrophenyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD00457932
• PubChem SID: 164312962
• PubChem CID: 914432

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95065427
• LogD (pH = 7.4): 0.9506543
• Log P: 0.9506543
• Molar Refractivity: 50.3176 cm^3
• Polarizability: 17.615658 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%