Ornidazole Impurity 61

CAT: 1299-RG-A263096-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A263096-01Size:10 mg

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CAS Number

119193-95-2

Synonyms

4-nitro-1- (oxiran-2-ylmethyl) -1H-imidazole

Molecular Formula

C6H7N3O3

Molecular Weight

169.14

Target Alternative Name

Ornidazole

Product Name Synonym

4-nitro-1- (oxiran-2-ylmethyl) -1H-imidazole

Chemical Information

4-Nitro-1-(2-oxiranylmethyl)-1h-imidazole

CAS Number	119193-95-2
PubChem CID	24692779
IUPAC Name	4-nitro-1-(oxiran-2-ylmethyl)imidazole
Molecular Formula	C6H7N3O3
Molecular Weight	169.14
XLogP	-0.6
Topological Polar Surface Area	76.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	193

SMILES

C1C(O1)CN2C=C(N=C2)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O3/c10-9(11)6-2-8(4-7-6)1-5-3-12-5/h2,4-5H,1,3H2

InChIKey

JMPGHCAAFAQPFJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119193-95-2

CID: 24692779

Formula: C6H7N3O3

MW: 169.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	169.14
XLogP3	-0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	169.04874109
Monoisotopic Mass	169.04874109
Topological Polar Surface Area	76.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes