1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione

C12H12ClNO4 — CID 79517267

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione
SMILESCOc1cc(OC)c(N2CC(=O)CC2=O)cc1Cl
InChIInChI=1S/C12H12ClNO4/c1-17-10-5-11(18-2)9(4-8(10)13)14-6-7(15)3-12(14)16/h4-5H,3,6H2,1-2H3
InChIKeySJJKOQKQCICCPQ-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.66
Rot. Bonds3

About 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione

1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione (PubChem CID 79517267) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione
PubChem CID79517267
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione
SMILESCOc1cc(OC)c(N2CC(=O)CC2=O)cc1Cl
InChIInChI=1S/C12H12ClNO4/c1-17-10-5-11(18-2)9(4-8(10)13)14-6-7(15)3-12(14)16/h4-5H,3,6H2,1-2H3
InChIKeySJJKOQKQCICCPQ-UHFFFAOYSA-N
XLogP1.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717358
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79778169
1-(4-chloro-2,5-dimethoxyphenyl)-1,3-diazinan-2-one
CID 113296301
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
(1R,5S,6S,7S)-3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 1417900
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702
9-(4-chloro-2,5-dimethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62714291
(1S,2S,6S,7R)-4-(4-chloro-2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541716
ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
(3S)-1-(5-chloro-2,4-dimethoxyphenyl)-N-(2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 26360848
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 39911369
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione (CID 79517267) is 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione is COc1cc(OC)c(N2CC(=O)CC2=O)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione?
The InChIKey is SJJKOQKQCICCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-17-10-5-11(18-2)9(4-8(10)13)14-6-7(15)3-12(14)16/h4-5H,3,6H2,1-2H3.
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione?
1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione has a molecular weight of 269.68 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 79517267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).