1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one

C13H15ClN2O2 — CID 104511675

IUPAC1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(C(=O)c2cccc(Cl)n2)C1
InChIInChI=1S/C13H15ClN2O2/c1-2-4-9-7-12(17)16(8-9)13(18)10-5-3-6-11(14)15-10/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyHQNMHUSMDYMXAT-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.52
Rot. Bonds3

About 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one

1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one (PubChem CID 104511675) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one
PubChem CID104511675
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(C(=O)c2cccc(Cl)n2)C1
InChIInChI=1S/C13H15ClN2O2/c1-2-4-9-7-12(17)16(8-9)13(18)10-5-3-6-11(14)15-10/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyHQNMHUSMDYMXAT-UHFFFAOYSA-N
XLogP2.52
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one?
The IUPAC name of 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one (CID 104511675) is 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(C(=O)c2cccc(Cl)n2)C1.
What is the InChIKey of 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one?
The InChIKey is HQNMHUSMDYMXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-4-9-7-12(17)16(8-9)13(18)10-5-3-6-11(14)15-10/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one?
1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one has a molecular weight of 266.73 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridine-2-carbonyl)-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104511675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).