chempirical

5-Nitrobenzimidazole

C7H5N3O2CAS 94-52-0163.14 g/mol

Open in Covalent MOL file
ON+O−NNH
Nitro

Properties

Molecular formula
C7H5N3O2
Molar mass
163.14 g/mol
Exact mass
163.0382 Da
Melting point
203 °C
logP
1.47Crippen estimate
Polar surface area
71.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
94-52-0
SMILES
O=[N+]([O-])c1ccc2nc[nH]c2c1
InChIKey
XPAZGLFMMUODDK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)

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Names and synonyms

10 names
  • 1H-Benzimidazole, 6-nitro-
  • Benzimidazole, 5-nitro-
  • 1H-Benzimidazole, 5-nitro-
  • Benzimidazole, 5(or 6)-nitro-
  • 6-Nitro-1H-benzimidazole
  • 6-Nitrobenzimidazole
  • 5(6)-Nitrobenzimidazole
  • NSC 3068
  • NSC 58858
  • 5-Nitro-1H-benzimidazole

Work with 5-Nitrobenzimidazole

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

6-Nitrobenzimidazole nitrate27896-84-081 % similar 5-Nitrobenzotriazole2338-12-758 % similar 2-Mercapto-5-nitrobenzimidazole6325-91-354 % similar 1,3-Dihydro-5-nitro-2H-benzimidazol-2-one93-84-554 % similar 6-Nitroindole4769-96-453 % similar 6-Nitrobenzothiazole2942-06-550 % similar 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole327-19-550 % similar 6-Nitroquinoline613-50-350 % similar

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

Same formula

5-Nitro-1H-pyrrolo[2,3-B]pyridine101083-92-5 1H-Pyrazolo[3,4-B]pyridine-3-carboxylicacid(9ci)116855-08-4 2-Cyano-4-nitroaniline17420-30-3 3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine28230-32-2 4-Nitro-1H-indazole2942-40-7 7-Nitroindazole2942-42-9 5-Nitroindazole5401-94-5 4-Amino-3-nitrobenzonitrile6393-40-4

Elsewhere

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