1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one

C14H11ClN2O2 — CID 61215483

IUPAC1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C14H11ClN2O2/c15-13-10-5-2-1-4-9(10)8-11(16-13)14(19)17-7-3-6-12(17)18/h1-2,4-5,8H,3,6-7H2
InChIKeyLLYGJPJIXDKBLS-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.65
Rot. Bonds1

About 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one

1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one (PubChem CID 61215483) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one
PubChem CID61215483
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C14H11ClN2O2/c15-13-10-5-2-1-4-9(10)8-11(16-13)14(19)17-7-3-6-12(17)18/h1-2,4-5,8H,3,6-7H2
InChIKeyLLYGJPJIXDKBLS-UHFFFAOYSA-N
XLogP2.65
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.65
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-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one (CID 61215483) is 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one is O=C1CCCN1C(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one?
The InChIKey is LLYGJPJIXDKBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-13-10-5-2-1-4-9(10)8-11(16-13)14(19)17-7-3-6-12(17)18/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one?
1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one has a molecular weight of 274.71 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 61215483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).