Metronidazole Impurity 48

CAT: 1299-RM-M140448-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-M140448-01Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

16230-87-8

Synonyms

2- (2-methyl-4-nitro-1H-imidazol-1-yl) acetic acid

Molecular Formula

C6H7N3O4

Molecular Weight

185.14

Target Alternative Name

Metronidazole

Product Name Synonym

2- (2-methyl-4-nitro-1H-imidazol-1-yl) acetic acid

Chemical Information

(2-methyl-4-nitro-1H-imidazol-1-yl)acetic acid

CAS Number	16230-87-8
PubChem CID	204395
IUPAC Name	2-(2-methyl-4-nitroimidazol-1-yl)acetic acid
Molecular Formula	C6H7N3O4
Molecular Weight	185.14
XLogP	-0.1
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	226

SMILES

CC1=NC(=CN1CC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O4/c1-4-7-5(9(12)13)2-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)

InChIKey

NLTLZGISRLBDJI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16230-87-8

CID: 204395

Formula: C6H7N3O4

MW: 185.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	185.14
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	185.04365571
Monoisotopic Mass	185.04365571
Topological Polar Surface Area	101 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	226
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