1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one

C11H12BrClN2O — CID 168507917

IUPAC1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCc1cc(Br)ncc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H12BrClN2O/c1-7-2-10(12)14-5-9(7)15-6-8(4-13)3-11(15)16/h2,5,8H,3-4,6H2,1H3
InChIKeyORWYAUDZBGTBBJ-UHFFFAOYSA-N
MW303.59 g/mol
LogP2.74
Rot. Bonds2

About 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one

1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168507917) has the molecular formula C11H12BrClN2O and a molecular weight of 303.59 g/mol. Its IUPAC name is 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168507917
Molecular FormulaC11H12BrClN2O
Molecular Weight303.59 g/mol
Exact Mass301.98
IUPAC Name1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCc1cc(Br)ncc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H12BrClN2O/c1-7-2-10(12)14-5-9(7)15-6-8(4-13)3-11(15)16/h2,5,8H,3-4,6H2,1H3
InChIKeyORWYAUDZBGTBBJ-UHFFFAOYSA-N
XLogP2.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507963
methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693835
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
4-(bromomethyl)-1-(6-methoxy-4-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504650
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
[1-(6-fluoro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681619
1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509059
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(3,5-dibromo-4-chloro-2-pyridinyl)pyrrolidin-2-one
CID 168509171
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168507917) is 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one is Cc1cc(Br)ncc1N1CC(CCl)CC1=O.
What is the InChIKey of 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is ORWYAUDZBGTBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O/c1-7-2-10(12)14-5-9(7)15-6-8(4-13)3-11(15)16/h2,5,8H,3-4,6H2,1H3.
What are the key properties of 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 303.59 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168507917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).