chempirical

5-Nitrobenzotriazole

C6H4N4O2CAS 2338-12-7164.12 g/mol

Open in Covalent MOL file
ON+O−NNNH
Nitro

Properties

Molecular formula
C6H4N4O2
Molar mass
164.12 g/mol
Exact mass
164.0334 Da
Melting point
217 °C
logP
0.87Crippen estimate
Polar surface area
84.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
2338-12-7
SMILES
O=[N+]([O-])c1ccc2nn[nH]c2c1
InChIKey
AOCDQWRMYHJTMY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 1H-Benzotriazole, 6-nitro-
  • 1H-Benzotriazole, 5-nitro-
  • Benzotriazole, 5-nitro-
  • 6-Nitro-1H-benzotriazole
  • 6-Nitrobenzotriazole
  • 5-Nitro-1H-benzotriazole
  • NSC 3132
  • NSC 66476
  • Verzone N-BTA
  • 5-Nitro-1H-benzo[d][1,2,3]triazole

Work with 5-Nitrobenzotriazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Nitrobenzimidazole94-52-058 % similar 2-Mercapto-5-nitrobenzimidazole6325-91-354 % similar 1,3-Dihydro-5-nitro-2H-benzimidazol-2-one93-84-554 % similar 5-Methylbenzotriazole136-85-650 % similar 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole327-19-550 % similar 5-Nitroindazole5401-94-550 % similar 6-Nitrobenzimidazole nitrate27896-84-049 % similar 6-Nitroindole4769-96-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Lumazine487-21-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook