Ornidazole Impurity 46

CAT: 1299-RM-O181446-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O181446-01Size:10 mg

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CAS Number

76142-10-4

Synonyms

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

Molecular Formula

C9H15N3O4

Molecular Weight

229.23

Target Alternative Name

Ornidazole

Product Name Synonym

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

Chemical Information

1-Ethoxy-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

CAS Number	76142-10-4
PubChem CID	12606328
IUPAC Name	1-ethoxy-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
Molecular Formula	C9H15N3O4
Molecular Weight	229.23
XLogP	0.4
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	233

SMILES

CCOCC(CN1C(=NC=C1[N+](=O)[O-])C)O

InChI

InChI=1S/C9H15N3O4/c1-3-16-6-8(13)5-11-7(2)10-4-9(11)12(14)15/h4,8,13H,3,5-6H2,1-2H3

InChIKey

VQJYHCXEQIMCBW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 76142-10-4

CID: 12606328

Formula: C9H15N3O4

MW: 229.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	229.23
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	229.10625597
Monoisotopic Mass	229.10625597
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	233
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