3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione

C13H12ClNO3 — CID 101396908

IUPAC3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione
SMILESCC(=O)C1(C)CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClNO3/c1-8(16)13(2)7-11(17)15(12(13)18)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyNVTVRWIWTIKMNA-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.20
Rot. Bonds2

About 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione

3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione (PubChem CID 101396908) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione
PubChem CID101396908
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione
SMILESCC(=O)C1(C)CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClNO3/c1-8(16)13(2)7-11(17)15(12(13)18)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3
InChIKeyNVTVRWIWTIKMNA-UHFFFAOYSA-N
XLogP2.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate
CID 12874468
(5R,9R)-2-(4-chlorophenyl)-7,7,9-trimethyl-2-azaspiro[4.5]decane-1,3-dione
CID 6922883
(5R)-7-(4-chlorophenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 7412017
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
(1R,4R,5R)-1'-(4-chlorophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2',5'-dione
CID 11901092
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
1-(4-chlorophenyl)-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 134228347
2-fluoro-5-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 60829504
1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022881
(5R)-7-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481646
(5S)-7-(4-chlorophenyl)-3-(4-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7480104
3-(4-chlorophenyl)-1-methyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 14639021

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione (CID 101396908) is 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione is CC(=O)C1(C)CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione?
The InChIKey is NVTVRWIWTIKMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8(16)13(2)7-11(17)15(12(13)18)10-5-3-9(14)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione?
3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione has a molecular weight of 265.70 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 101396908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).