Ornidazole Impurity 22

CAT: 1299-RM-O181422-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-O181422-01Size:10 mg

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CAS Number

16042-25-4

Synonyms

1H-imidazole-2-carboxylic acid

Molecular Formula

C4H4N2O2

Molecular Weight

112.09

Target Alternative Name

Ornidazole

Product Name Synonym

1H-imidazole-2-carboxylic acid

Chemical Information

1H-Imidazole-2-carboxylic acid

CAS Number	16042-25-4
PubChem CID	574321
IUPAC Name	1H-imidazole-2-carboxylic acid
Molecular Formula	C4H4N2O2
Molecular Weight	112.09
XLogP	-0.1
Topological Polar Surface Area	66
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	104

SMILES

C1=CN=C(N1)C(=O)O

InChI

InChI=1S/C4H4N2O2/c7-4(8)3-5-1-2-6-3/h1-2H,(H,5,6)(H,7,8)

InChIKey

KYWMCFOWDYFYLV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16042-25-4

CID: 574321

Formula: C4H4N2O2

MW: 112.09

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	112.09
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	112.027277375
Monoisotopic Mass	112.027277375
Topological Polar Surface Area	66 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	104
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