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2-Nitro-1H-imidazole

CAT: 0127-OR9460-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
527-73-1
Synonyms
Azomycin
MDL Number
MFCD00005185
Purity
95%
Smiles
[O-][N+](=O)c1ncc[nH]1

Chemical Information

2-Nitroimidazole

2-nitroimidazole is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has a role as an antitubercular agent. It is a member of imidazoles and a C-nitro compound. It is functionally related to a 1H-imidazole.

CAS Number527-73-1
PubChem CID10701
IUPAC Name2-nitro-1H-imidazole
Molecular FormulaC3H3N3O2
Molecular Weight113.08
XLogP0.1
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity99
SMILES
C1=CN=C(N1)[N+](=O)[O-]
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
InChIKey
YZEUHQHUFTYLPH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitroimidazole
CAS: 527-73-1
CID: 10701
Formula: C3H3N3O2
MW: 113.08
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight113.08
XLogP30.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass113.022526347
Monoisotopic Mass113.022526347
Topological Polar Surface Area74.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity99.2
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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