Metronidazole Impurity 42

CAT: 1299-RM-M140442-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M140442-01Size:10 mg

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CAS Number

3034-41-1

Synonyms

1-methyl-4-nitro-1H-imidazole

Molecular Formula

C4H5N3O2

Molecular Weight

127.1

Target Alternative Name

Metronidazole

Product Name Synonym

1-methyl-4-nitro-1H-imidazole

Chemical Information

1-Methyl-4-nitroimidazole

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

CAS Number	3034-41-1
PubChem CID	18209
IUPAC Name	1-methyl-4-nitroimidazole
Molecular Formula	C4H5N3O2
Molecular Weight	127.10
XLogP	-0.4
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	121

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

CAS: 3034-41-1

CID: 18209

Formula: C4H5N3O2

MW: 127.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.10
XLogP3	-0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	127.038176411
Monoisotopic Mass	127.038176411
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	121
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes