4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one

C13H11ClN2O — CID 168689587

IUPAC4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cccc2ccncc12
InChIInChI=1S/C13H11ClN2O/c14-10-6-13(17)16(8-10)12-3-1-2-9-4-5-15-7-11(9)12/h1-5,7,10H,6,8H2
InChIKeyOLJGWFUOUSDJOB-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.58
Rot. Bonds1

About 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one

4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one (PubChem CID 168689587) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one
PubChem CID168689587
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cccc2ccncc12
InChIInChI=1S/C13H11ClN2O/c14-10-6-13(17)16(8-10)12-3-1-2-9-4-5-15-7-11(9)12/h1-5,7,10H,6,8H2
InChIKeyOLJGWFUOUSDJOB-UHFFFAOYSA-N
XLogP2.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671941
methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
CID 168695069
4-chloro-1-quinolin-8-ylpyrrolidin-2-one
CID 168689599
4-chloro-1-quinolin-5-ylpyrrolidin-2-one
CID 168689584
4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
CID 168502618
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168687699
4-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542
4-chloro-1-(2-fluoro-3-pyridinyl)pyrrolidin-2-one
CID 168689859
(3S)-1-naphthalen-1-yl-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 26817291
1-(2-bromo-3-fluorophenyl)-4-chloropyrrolidin-2-one
CID 168689808
4-chloro-1-(2-iodo-3-methylphenyl)pyrrolidin-2-one
CID 168688338
4-chloro-1-[2-(dimethylamino)-3-pyridinyl]pyrrolidin-2-one
CID 168687595

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one?
The IUPAC name of 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one (CID 168689587) is 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one is O=C1CC(Cl)CN1c1cccc2ccncc12.
What is the InChIKey of 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one?
The InChIKey is OLJGWFUOUSDJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c14-10-6-13(17)16(8-10)12-3-1-2-9-4-5-15-7-11(9)12/h1-5,7,10H,6,8H2.
What are the key properties of 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one?
4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one has a molecular weight of 246.70 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one is sourced from PubChem (CID 168689587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).