5-[(2-nitrophenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 241338
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: [N+](=O)(c1c(Cc2nnn[nH]2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1Cc1nnn[nH]1
• InChI: InChI=1S/C8H7N5O2/c14-13(15)7-4-2-1-3-6(7)5-8-9-11-12-10-8/h1-4H,5H2,(H,9,10,11,12)
• InChIKey: QTFPZDIGKYZDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-nitrophenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(2-nitrophenyl)methyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[(2-nitrophenyl)methyl]-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11156004
• PubChem SID: 164297248
• PubChem CID: 28602425

CALCULATED PROPERTIES

• Acid pKa: 4.8266606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41689304
• LogD (pH = 7.4): -0.44144997
• Log P: 1.1264244
• Molar Refractivity: 54.8059 cm^3
• Polarizability: 18.72478 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%