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1-Methyl-4-nitroimidazole

CAT: 0572-TRC-M323755-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M323755-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3034-41-1
Synonyms
1-Methyl-4-nitro-1H-imidazole; 1-Methyl-4-nitro-imidazole
Hazard Statement
Causes skin irritation
Smiles
Cn1cnc(c1)[N+](=O)[O-]
Molecular Formula
C4H5N3O2
Molecular Weight
127.1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Methyl-4-nitroimidazole

1-Methyl-4-nitroimidazole is a member of imidazoles and a C-nitro compound.

CAS Number3034-41-1
PubChem CID18209
IUPAC Name1-methyl-4-nitroimidazole
Molecular FormulaC4H5N3O2
Molecular Weight127.10
XLogP-0.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity121
SMILES
CN1C=C(N=C1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
InChIKey
HSCOLDQJZRZQMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methyl-4-nitroimidazole
CAS: 3034-41-1
CID: 18209
Formula: C4H5N3O2
MW: 127.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight127.10
XLogP3-0.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass127.038176411
Monoisotopic Mass127.038176411
Topological Polar Surface Area63.6 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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