1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one

C10H10BrClN2O — CID 168688351

IUPAC1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one
SMILESCc1ccnc(N2CC(Cl)CC2=O)c1Br
InChIInChI=1S/C10H10BrClN2O/c1-6-2-3-13-10(9(6)11)14-5-7(12)4-8(14)15/h2-3,7H,4-5H2,1H3
InChIKeyCTKGRGAXKKYUQL-UHFFFAOYSA-N
MW289.56 g/mol
LogP2.50
Rot. Bonds1

About 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one

1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one (PubChem CID 168688351) has the molecular formula C10H10BrClN2O and a molecular weight of 289.56 g/mol. Its IUPAC name is 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one
PubChem CID168688351
Molecular FormulaC10H10BrClN2O
Molecular Weight289.56 g/mol
Exact Mass287.97
IUPAC Name1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one
SMILESCc1ccnc(N2CC(Cl)CC2=O)c1Br
InChIInChI=1S/C10H10BrClN2O/c1-6-2-3-13-10(9(6)11)14-5-7(12)4-8(14)15/h2-3,7H,4-5H2,1H3
InChIKeyCTKGRGAXKKYUQL-UHFFFAOYSA-N
XLogP2.50
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one (CID 168688351) is 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one is Cc1ccnc(N2CC(Cl)CC2=O)c1Br.
What is the InChIKey of 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one?
The InChIKey is CTKGRGAXKKYUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O/c1-6-2-3-13-10(9(6)11)14-5-7(12)4-8(14)15/h2-3,7H,4-5H2,1H3.
What are the key properties of 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one?
1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one has a molecular weight of 289.56 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).