1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one

C12H13ClN2O — CID 168684694

IUPAC1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(C)c(Cl)cn2)C1
InChIInChI=1S/C12H13ClN2O/c1-3-9-5-12(16)15(7-9)11-4-8(2)10(13)6-14-11/h3-4,6,9H,1,5,7H2,2H3
InChIKeyXBTJSEHBJRUZQP-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.58
Rot. Bonds2

About 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one

1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168684694) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one
PubChem CID168684694
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(C)c(Cl)cn2)C1
InChIInChI=1S/C12H13ClN2O/c1-3-9-5-12(16)15(7-9)11-4-8(2)10(13)6-14-11/h3-4,6,9H,1,5,7H2,2H3
InChIKeyXBTJSEHBJRUZQP-UHFFFAOYSA-N
XLogP2.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-dimethyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168684957
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(5-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685937
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
4-ethenyl-1-(3,4,5-trimethylphenyl)pyrrolidin-2-one
CID 168684949
4-ethenyl-1-(5-phenyl-2-pyridinyl)pyrrolidin-2-one
CID 168685936
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
4-ethenyl-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168684777
[6-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]boronic acid
CID 168686660
1-(3-bromo-5-chloro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686176
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956
1-(2,4-dimethyl-3-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168684838

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one (CID 168684694) is 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(C)c(Cl)cn2)C1.
What is the InChIKey of 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is XBTJSEHBJRUZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-9-5-12(16)15(7-9)11-4-8(2)10(13)6-14-11/h3-4,6,9H,1,5,7H2,2H3.
What are the key properties of 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one?
1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 236.70 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-2-pyridinyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).