Metronidazole Impurity 52

CAT: 1299-RM-M140452-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M140452-01Size:10 mg

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CAS Number

19183-14-3

Synonyms

4,5-dinitro-1H-imidazole

Molecular Formula

C3H2N4O4

Molecular Weight

158.07

Target Alternative Name

Metronidazole

Product Name Synonym

4,5-dinitro-1H-imidazole

Chemical Information

4,5-Dinitroimidazole

CAS Number	19183-14-3
PubChem CID	29483
IUPAC Name	4,5-dinitro-1H-imidazole
Molecular Formula	C3H2N4O4
Molecular Weight	158.07
XLogP	0.6
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	183

SMILES

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

InChI

InChI=1S/C3H2N4O4/c8-6(9)2-3(7(10)11)5-1-4-2/h1H,(H,4,5)

InChIKey

CCRNCEKMSVYFLU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19183-14-3

CID: 29483

Formula: C3H2N4O4

MW: 158.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.07
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	158.00760456
Monoisotopic Mass	158.00760456
Topological Polar Surface Area	120 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	183
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