Metronidazole Impurity 39

CAT: 1299-RM-M140439-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M140439-01Size:10 mg

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CAS Number

5006-79-1

Synonyms

2-methyl-5-nitro-1-vinyl-1H-imidazole

Molecular Formula

C6H7N3O2

Molecular Weight

153.14

Target Alternative Name

Metronidazole

Product Name Synonym

2-methyl-5-nitro-1-vinyl-1H-imidazole

Chemical Information

1-Ethenyl-2-methyl-5-nitro-1H-imidazole

CAS Number	5006-79-1
PubChem CID	21724489
IUPAC Name	1-ethenyl-2-methyl-5-nitroimidazole
Molecular Formula	C6H7N3O2
Molecular Weight	153.14
XLogP	0.7
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	177

SMILES

CC1=NC=C(N1C=C)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O2/c1-3-8-5(2)7-4-6(8)9(10)11/h3-4H,1H2,2H3

InChIKey

AWJPSVDQGUYQSB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5006-79-1

CID: 21724489

Formula: C6H7N3O2

MW: 153.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	153.14
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	153.053826475
Monoisotopic Mass	153.053826475
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	177
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