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

• ChemBase ID: 282988
• Molecular Formular: C7H5N5O2
• Molecular Mass: 191.1469
• Monoisotopic Mass: 191.04432443
• SMILES: [N+](=O)(c1cc(c2nn[nH]n2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1n[nH]nn1
• InChI: InChI=1S/C7H5N5O2/c13-12(14)6-3-1-2-5(4-6)7-8-10-11-9-7/h1-4H,(H,8,9,10,11)
• InChIKey: ZJFFBXHGOXPKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00068728
• PubChem SID: 180668519
• PubChem CID: 285129

CALCULATED PROPERTIES

• Acid pKa: 7.400684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9032378
• LogD (pH = 7.4): 1.619846
• Log P: 1.9085091
• Molar Refractivity: 60.7449 cm^3
• Polarizability: 17.606953 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.388

Product Information

• Purity: 95%