3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one

C11H13ClN2O — CID 18759786

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Cc2ccc(Cl)nc2)C1=O
InChIInChI=1S/C11H13ClN2O/c1-14-5-4-9(11(14)15)6-8-2-3-10(12)13-7-8/h2-3,7,9H,4-6H2,1H3
InChIKeyJXAYQCBJTUCYKI-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.76
Rot. Bonds2

About 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one

3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one (PubChem CID 18759786) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one
PubChem CID18759786
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(Cc2ccc(Cl)nc2)C1=O
InChIInChI=1S/C11H13ClN2O/c1-14-5-4-9(11(14)15)6-8-2-3-10(12)13-7-8/h2-3,7,9H,4-6H2,1H3
InChIKeyJXAYQCBJTUCYKI-UHFFFAOYSA-N
XLogP1.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one (CID 18759786) is 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one is CN1CCC(Cc2ccc(Cl)nc2)C1=O.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one?
The InChIKey is JXAYQCBJTUCYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-14-5-4-9(11(14)15)6-8-2-3-10(12)13-7-8/h2-3,7,9H,4-6H2,1H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one?
3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one has a molecular weight of 224.69 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 18759786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).