1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-4-hydroxy-3H-pyridin-6-one

2.1.2 InChI

InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-3,8H

2.1.3 InChI Key

DVQRYVKWPRECLL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC(=O)C=C(C1Cl)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ab45636

2. 1253661-61-8

2.3 Create Date

2013-12-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₄ClNO₂
Molecular Weight	145.54 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	144.9930561 g/mol
Monoisotopic Mass	144.9930561 g/mol
Topological Polar Surface Area	49.7 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	197
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

2 1H-Pyridinone 5-Chloro-4-Hydroxy