4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one

C13H16ClNO — CID 168687326

IUPAC4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1cccc(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C13H16ClNO/c1-9(2)10-4-3-5-12(6-10)15-8-11(14)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3
InChIKeyFRFQCOVIZSOOSG-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.15
Rot. Bonds2

About 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one

4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one (PubChem CID 168687326) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
PubChem CID168687326
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1cccc(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C13H16ClNO/c1-9(2)10-4-3-5-12(6-10)15-8-11(14)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3
InChIKeyFRFQCOVIZSOOSG-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168680676
3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689837
(3S)-5-oxo-1-(3-propan-2-ylphenyl)-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 30785844
N-(3-acetamido-2-methylphenyl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42947581
N-(6-methyl-2-pyridinyl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42947153
4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168689839
5-oxo-N-[2-oxo-2-(propylamino)ethyl]-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 43053458
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
(3S)-1-[3-(cyclobutanecarbonylamino)phenyl]-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 92898745
N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 55749611

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one (CID 168687326) is 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one is CC(C)c1cccc(N2CC(Cl)CC2=O)c1.
What is the InChIKey of 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one?
The InChIKey is FRFQCOVIZSOOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9(2)10-4-3-5-12(6-10)15-8-11(14)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one?
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one has a molecular weight of 237.73 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168687326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).