Isometronidazole

CAT: 0024-sc-488304BSize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-488304BSize:1 g

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CAS Number

705-19-1

Chemical Information

Isometronidazole

RN given refers to parent cpd; structure in Negwer, 5th ed, #412

CAS Number	705-19-1
PubChem CID	69715
IUPAC Name	2-(2-methyl-4-nitroimidazol-1-yl)ethanol
Molecular Formula	C6H9N3O3
Molecular Weight	171.15
XLogP	-0.6
Topological Polar Surface Area	83.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	170

SMILES

CC1=NC(=CN1CCO)[N+](=O)[O-]

InChI

InChI=1S/C6H9N3O3/c1-5-7-6(9(11)12)4-8(5)2-3-10/h4,10H,2-3H2,1H3

InChIKey

RSXWJXPKLRYMHW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 705-19-1

CID: 69715

Formula: C6H9N3O3

MW: 171.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.15
XLogP3	-0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	171.06439116
Monoisotopic Mass	171.06439116
Topological Polar Surface Area	83.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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

Catalog	Name
TRC-I821340-1G	Isometronidazole
HY-W272058S-01	Isometronidazole-d4
HY-W272058R	Isometronidazole (Standard)
HY-W272058S1-01	Isometronidazole-d4 (hydrochloride)
ESS0389-01	Isometronidazole-D4 Hydrochloride