3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one

C13H17ClN2O2 — CID 168507016

IUPAC3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CN2CC(CCl)CC2=O)c(=O)[nH]1
InChIInChI=1S/C13H17ClN2O2/c1-8-3-9(2)15-13(18)11(8)7-16-6-10(5-14)4-12(16)17/h3,10H,4-7H2,1-2H3,(H,15,18)
InChIKeyKPRWTEFWAJUFMO-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.58
Rot. Bonds3

About 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 168507016) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID168507016
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CN2CC(CCl)CC2=O)c(=O)[nH]1
InChIInChI=1S/C13H17ClN2O2/c1-8-3-9(2)15-13(18)11(8)7-16-6-10(5-14)4-12(16)17/h3,10H,4-7H2,1-2H3,(H,15,18)
InChIKeyKPRWTEFWAJUFMO-UHFFFAOYSA-N
XLogP1.58
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-chloro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 70805275
1-(4-chlorobutyl)-3-(6-methyl-2-oxo-1H-pyridin-3-yl)pyridin-2-one
CID 87203203
8-(2-chloroethyl)-3,6-dimethyl-7,8-dihydro-1H-pyrido[3,2-c]azepin-5-one
CID 20138024
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 53506421
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 71897344
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 72052834
1-(cyclopropylmethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 72052835
(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95135840
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95135842
(3R)-1-(cyclopropylmethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95764725
(3S)-1-(cyclopropylmethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95764726
(3R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95764727

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 168507016) is 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CN2CC(CCl)CC2=O)c(=O)[nH]1.
What is the InChIKey of 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is KPRWTEFWAJUFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-3-9(2)15-13(18)11(8)7-16-6-10(5-14)4-12(16)17/h3,10H,4-7H2,1-2H3,(H,15,18).
What are the key properties of 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 268.74 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-2-oxopyrrolidin-1-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 168507016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).