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5-Methyl-4-nitroimidazole

CAT: 0572-TRC-M323810-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M323810-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14003-66-8
Synonyms
4-Methyl-5-nitroimidazole; NSC 156634; RP 8549
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
Cc1nc[nH]c1[N+](=O)[O-]
Molecular Formula
C4H5N3O2
Molecular Weight
127.1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Methyl-5-nitroimidazole
CAS Number14003-66-8
PubChem CID86278103
IUPAC Name4-methyl-5-nitro-1H-imidazole
Molecular FormulaC4H5N3O2
Molecular Weight127.10
XLogP0.2
Topological Polar Surface Area74.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity121
SMILES
CC1=C(NC=N1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2/c1-3-4(7(8)9)6-2-5-3/h2H,1H3,(H,5,6)
InChIKey
WSYOWIMKNNMEMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-5-nitroimidazole
CAS: 14003-66-8
CID: 86278103
Formula: C4H5N3O2
MW: 127.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight127.10
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass127.038176411
Monoisotopic Mass127.038176411
Topological Polar Surface Area74.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity121
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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