6-Nitrobenzimidazole nitrate

C7H6N4O5CAS 27896-84-0226.15 g/mol

Open in Covalent MOL file
ON+O−OHON+O−NNH
Nitro

Properties

Molecular formula
C7H6N4O5
Molar mass
226.15 g/mol
Exact mass
226.0338 Da
Melting point
204 °C (decomposes)
logP
1.12Crippen estimate
Polar surface area
135.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
27896-84-0
SMILES
O=[N+]([O-])O.O=[N+]([O-])c1ccc2nc[nH]c2c1
InChIKey
ZUZQXHSOEZUAIS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2.HNO3/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;2-1(3)4/h1-4H,(H,8,9);(H,2,3,4)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Benzimidazole, 6-nitro-, nitrate (1:1)
  • Benzimidazole, 5-nitro-, mononitrate
  • 1H-Benzimidazole, 5-nitro-, mononitrate
  • 5-Nitrobenzimidazole mononitrate

Work with 6-Nitrobenzimidazole nitrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

5-Nitrobenzimidazole94-52-0Free base

Similar compounds

1,3-Dihydro-5-nitro-2H-benzimidazol-2-one93-84-549 % similar 5-Nitrobenzotriazole2338-12-749 % similar 2-Mercapto-5-nitrobenzimidazole6325-91-346 % similar 6-Nitroindole4769-96-444 % similar 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole327-19-543 % similar 6-Nitrobenzothiazole2942-06-543 % similar 6-Nitroquinoline613-50-343 % similar 5-Methylbenzimidazole614-97-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook