1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one

C14H13ClN2O — CID 118660709

IUPAC1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1c1ccc2cncc(Cl)c2c1
InChIInChI=1S/C14H13ClN2O/c1-9-2-5-14(18)17(9)11-4-3-10-7-16-8-13(15)12(10)6-11/h3-4,6-9H,2,5H2,1H3
InChIKeyZPUAADHHHSAUOV-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.40
Rot. Bonds1

About 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one

1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one (PubChem CID 118660709) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one
PubChem CID118660709
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1c1ccc2cncc(Cl)c2c1
InChIInChI=1S/C14H13ClN2O/c1-9-2-5-14(18)17(9)11-4-3-10-7-16-8-13(15)12(10)6-11/h3-4,6-9H,2,5H2,1H3
InChIKeyZPUAADHHHSAUOV-UHFFFAOYSA-N
XLogP3.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one?
The IUPAC name of 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one (CID 118660709) is 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one is CC1CCC(=O)N1c1ccc2cncc(Cl)c2c1.
What is the InChIKey of 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one?
The InChIKey is ZPUAADHHHSAUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-9-2-5-14(18)17(9)11-4-3-10-7-16-8-13(15)12(10)6-11/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one?
1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one has a molecular weight of 260.72 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroisoquinolin-6-yl)-5-methylpyrrolidin-2-one is sourced from PubChem (CID 118660709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).