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4-Nitro-1H-imidazole

CAT: 0572-TRC-N496220-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N496220-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3034-38-6
Synonyms
Metronidazole Imp. B (EP); 5-Nitro-1H-imidazole; 4-Nitro-1H-imidazole; 4(or 5)-Nitroimidazole; 1H-4-Nitroimidazole; 1H-5-Nitroimidazole; 4(5)-Nitroimidazole; 4-Nitroimidazole; 5-Nitroimidazole; NSC 50359; Metronidazole Impurity B
Hazard Statement
Harmful if inhaled.
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1c[nH]cn1
Molecular Formula
C3 H3 N3 O2
Molecular Weight
113.07
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
Additionnal Information
IUPAC name: 4-nitro-1H-imidazole
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Nitroimidazole

5-nitroimidazole is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound.

CAS Number3034-38-6
PubChem CID18208
IUPAC Name5-nitro-1H-imidazole
Molecular FormulaC3H3N3O2
Molecular Weight113.08
XLogP0
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity99
SMILES
C1=C(NC=N1)[N+](=O)[O-]
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
InChIKey
VYDWQPKRHOGLPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitroimidazole
CAS: 3034-38-6
CID: 18208
Formula: C3H3N3O2
MW: 113.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight113.08
XLogP30
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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