Gimeracil-13C3

Synopsis, Chemistry

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Also known as: 1184979-29-0

Molecular Formula

C₅H₄ClNO₂

Molecular Weight

148.52 g/mol

InChI Key

ZPLQIPFOCGIIHV-VWNJCJTFSA-N

1 2D Structure

Gimeracil-13C3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-4-hydroxy-(4,5,6-13C3)1H-pyridin-2-one

2.1.2 InChI

InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)/i2+1,3+1,4+1

2.1.3 InChI Key

ZPLQIPFOCGIIHV-VWNJCJTFSA-N

2.1.4 Canonical SMILES

C1=C(C(=CNC1=O)Cl)O

2.1.5 Isomeric SMILES

C1=[13C]([13C](=[13CH]NC1=O)Cl)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1184979-29-0

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₅H₄ClNO₂
Molecular Weight	148.52 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	148.0031206 g/mol
Monoisotopic Mass	148.0031206 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	207
Isotope Atom Count	3
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