1-(4-Nitrophenyl)-1H-imidazole

C9H7N3O2CAS 2301-25-9189.17 g/mol

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ON+O−NN
Nitro

Properties

Molecular formula
C9H7N3O2
Molar mass
189.17 g/mol
Exact mass
189.0538 Da
Melting point
195–198 °C
logP
1.78Crippen estimate
Polar surface area
61.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 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
2301-25-9
SMILES
O=[N+]([O-])c1ccc(-n2ccnc2)cc1
InChIKey
PUCOOPJLAXJKOO-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H

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Names and synonyms

6 names
  • 1H-Imidazole, 1-(4-nitrophenyl)-
  • Imidazole, 1-(p-nitrophenyl)-
  • 1-(p-Nitrophenyl)imidazole
  • 1-(4-Nitrophenyl)imidazole
  • 4-(Imidazol-1-yl)nitrobenzene
  • 4-(1H-Imidazol-1-yl)-1-nitrobenzene

Work with 1-(4-Nitrophenyl)-1H-imidazole

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

1-(4-Nitrophenyl)-1H-pyrrole4533-42-062 % similar 4,4'-Di(1H-imidazol-1-yl)-1,1'-biphenyl855766-92-655 % similar 4-Nitropyridine1122-61-852 % similar Tris[4-(1H-imidazol-1-yl)-phenyl]amine1258947-79-351 % similar 1,4-Dinitrobenzene100-25-450 % similar 1-(4-Bromophenyl)imidazole10040-96-750 % similar 4-(1H-Imidazol-1-yl)benzaldehyde10040-98-950 % similar 4-(1H-Imidazol-1-yl)phenol10041-02-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(4H-1,2,4-Triazol-4-yl)benzoic acid157069-48-2 3-(1H-1,2,4-Triazol-1-yl)benzoic acid167626-64-4 3-(4-Nitrophenyl)-1H-pyrazole20583-31-7 6-(1H-Pyrazol-1-yl)pyridine-3-carboxylic acid253315-22-9 5-Amino-6-nitroquinoline35975-00-9

Elsewhere

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