1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2S)-3-chloro-2-methylpropyl]-2-methyl-5-nitroimidazole

2.1.2 InChI

InChI=1S/C8H12ClN3O2/c1-6(3-9)5-11-7(2)10-4-8(11)12(13)14/h4,6H,3,5H2,1-2H3/t6-/m1/s1

2.1.3 InChI Key

YDSAJOSZKLMHFJ-ZCFIWIBFSA-N

2.1.4 Canonical SMILES

CC1=NC=C(N1CC(C)CCl)[N+](=O)[O-]

2.1.5 Isomeric SMILES

CC1=NC=C(N1C[C@H](C)CCl)[N+](=O)[O-]

2.2 Create Date

2018-07-04

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂ClN₃O₂
Molecular Weight	217.65 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	217.0618043 g/mol
Monoisotopic Mass	217.0618043 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	209
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

YDSAJOSZKLMHFJ-ZCFIWIBFSA-N