Ornidazole Impurity 35

CAT: 1299-RM-O181435-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O181435-01Size:10 mg

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CAS Number

116989-52-7

Synonyms

1-chloro-3- (5-nitro-1H-imidazol-1-yl) propan-2-ol

Molecular Formula

C6H8ClN3O3

Molecular Weight

205.6

Target Alternative Name

Ornidazole

Product Name Synonym

1-chloro-3- (5-nitro-1H-imidazol-1-yl) propan-2-ol

Chemical Information

1-Chloro-3-(5-nitro-1H-imidazol-1-yl)propan-2-ol

CAS Number	116989-52-7
PubChem CID	161907006
IUPAC Name	1-chloro-3-(5-nitroimidazol-1-yl)propan-2-ol
Molecular Formula	C6H8ClN3O3
Molecular Weight	205.60
XLogP	0.2
Topological Polar Surface Area	83.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	186

SMILES

C1=C(N(C=N1)CC(CCl)O)[N+](=O)[O-]

InChI

InChI=1S/C6H8ClN3O3/c7-1-5(11)3-9-4-8-2-6(9)10(12)13/h2,4-5,11H,1,3H2

InChIKey

YGEQAIDLICDUKU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 116989-52-7

CID: 161907006

Formula: C6H8ClN3O3

MW: 205.60

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	205.60
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	205.0254188
Monoisotopic Mass	205.0254188
Topological Polar Surface Area	83.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	186
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