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5-Nitrobenzimidazole

CAT: 0024-sc-485697Size: 25 gDry Ice: NoHazardous: No
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CAS Number
94-52-0

Chemical Information

5-Nitrobenzimidazole

6-nitrobenzimidazole is an off-white to pale yellow fluffy powder. (NTP, 1992)

CAS Number94-52-0
PubChem CID7195
IUPAC Name6-nitro-1H-benzimidazole
Molecular FormulaC7H5N3O2
Molecular Weight163.13
XLogP1.6
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity192
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC=N2
InChI
InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
InChIKey
XPAZGLFMMUODDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Nitrobenzimidazole
CAS: 94-52-0
CID: 7195
Formula: C7H5N3O2
MW: 163.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.13
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass163.038176411
Monoisotopic Mass163.038176411
Topological Polar Surface Area74.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity192
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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