Omeprazole Impurity 58

CAT: 1299-RM-O132358-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O132358-01Size:10 mg

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CAS Number

14248-66-9

Synonyms

3,5-dimethyl-4-nitropyridine 1-oxide

Molecular Formula

C7H8N2O3

Molecular Weight

168.15

Target Alternative Name

Omeprazole

Product Name Synonym

3,5-dimethyl-4-nitropyridine 1-oxide

Chemical Information

Pyridine, 3,5-dimethyl-4-nitro-, 1-oxide

CAS Number	14248-66-9
PubChem CID	96264
IUPAC Name	3,5-dimethyl-4-nitro-1-oxidopyridin-1-ium
Molecular Formula	C7H8N2O3
Molecular Weight	168.15
XLogP	0.4
Topological Polar Surface Area	71.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	168

SMILES

CC1=C[N+](=CC(=C1[N+](=O)[O-])C)[O-]

InChI

InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3

InChIKey

VLKVMXPKEDVNBO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 14248-66-9

CID: 96264

Formula: C7H8N2O3

MW: 168.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.15
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	168.05349212
Monoisotopic Mass	168.05349212
Topological Polar Surface Area	71.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	168
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