1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one

C12H14BrClN2O — CID 168507963

IUPAC1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CCl)CC2=O)nc(C)c1Br
InChIInChI=1S/C12H14BrClN2O/c1-7-3-10(15-8(2)12(7)13)16-6-9(5-14)4-11(16)17/h3,9H,4-6H2,1-2H3
InChIKeyQXLZUHZVYQDEIS-UHFFFAOYSA-N
MW317.61 g/mol
LogP3.05
Rot. Bonds2

About 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one

1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168507963) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168507963
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CCl)CC2=O)nc(C)c1Br
InChIInChI=1S/C12H14BrClN2O/c1-7-3-10(15-8(2)12(7)13)16-6-9(5-14)4-11(16)17/h3,9H,4-6H2,1-2H3
InChIKeyQXLZUHZVYQDEIS-UHFFFAOYSA-N
XLogP3.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504642
[1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681636
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168696971
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717881
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714553
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 168507027
1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507627
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168507963) is 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one is Cc1cc(N2CC(CCl)CC2=O)nc(C)c1Br.
What is the InChIKey of 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is QXLZUHZVYQDEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-7-3-10(15-8(2)12(7)13)16-6-9(5-14)4-11(16)17/h3,9H,4-6H2,1-2H3.
What are the key properties of 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 317.61 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168507963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).