1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one

C9H12ClNO2 — CID 112560286

IUPAC1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one
SMILESCc1cccn(CC(O)CCl)c1=O
InChIInChI=1S/C9H12ClNO2/c1-7-3-2-4-11(9(7)13)6-8(12)5-10/h2-4,8,12H,5-6H2,1H3
InChIKeyXNQOKOXXPIRALZ-UHFFFAOYSA-N
MW201.65 g/mol
LogP0.76
Rot. Bonds3

About 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one

1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one (PubChem CID 112560286) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one
PubChem CID112560286
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one
SMILESCc1cccn(CC(O)CCl)c1=O
InChIInChI=1S/C9H12ClNO2/c1-7-3-2-4-11(9(7)13)6-8(12)5-10/h2-4,8,12H,5-6H2,1H3
InChIKeyXNQOKOXXPIRALZ-UHFFFAOYSA-N
XLogP0.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-Chloro-2-hydroxypropyl)-5-(trifluoromethyl)pyridin-2-one
CID 112560294
1-(3-Chloro-2-hydroxypropyl)-5-fluoropyridin-2-one
CID 130834555
1-(2-Hydroxyethyl)-3-methylpyridin-2-one
CID 63172784
Ethane;1-(2-hydroxyethyl)-3-methylpyridin-2-one;propane
CID 153379408
Ethane;1-(2-hydroxyethyl)-3-methylpyridin-2-one
CID 153379524
1-(3-Chloro-2-hydroxypropyl)pyridin-2-one
CID 24741265
1-(2-Hydroxypropyl)-3-methylpyridin-2-one
CID 63172831
1-(2-Hydroxybutyl)-3-methylpyridin-2-one
CID 63172880
1-[2-(2-Chloroethoxy)ethyl]-3-methylpyridin-2-one
CID 63665000
1-(3-Hydroxybutan-2-yl)-3-methylpyridin-2-one
CID 78925498
3-(Chloromethyl)-1-(3-methoxypropyl)pyridin-2-one
CID 82526375
3-(Chloromethyl)-1-(2-methoxyethyl)pyridin-2-one
CID 82526537

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
The IUPAC name of 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one (CID 112560286) is 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one.
What is the SMILES notation for 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
The canonical SMILES for 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one is Cc1cccn(CC(O)CCl)c1=O.
What is the InChIKey of 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
The InChIKey is XNQOKOXXPIRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-7-3-2-4-11(9(7)13)6-8(12)5-10/h2-4,8,12H,5-6H2,1H3.
What are the key properties of 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one?
1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one has a molecular weight of 201.65 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxypropyl)-3-methylpyridin-2-one is sourced from PubChem (CID 112560286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).