2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal

C13H12ClNO3 — CID 139259717

IUPAC2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal
SMILESCC(C=O)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClNO3/c1-8(7-16)11-6-12(17)15(13(11)18)10-4-2-9(14)3-5-10/h2-5,7-8,11H,6H2,1H3
InChIKeyDHXJUWFJEDIROH-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.05
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal

2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal (PubChem CID 139259717) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal
PubChem CID139259717
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal
SMILESCC(C=O)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClNO3/c1-8(7-16)11-6-12(17)15(13(11)18)10-4-2-9(14)3-5-10/h2-5,7-8,11H,6H2,1H3
InChIKeyDHXJUWFJEDIROH-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691
(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione
CID 6925610
(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
3-propan-2-yl-1-(4-propylphenyl)pyrrolidine-2,5-dione
CID 71287959
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
(3S)-1-(4-fluorophenyl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 671190
1-(4-chlorophenyl)-3-(cyclopropylamino)pyrrolidine-2,5-dione
CID 2949824
(3aS,7aS)-2-(4-chlorophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 964694
3-(2,4-dioxopentan-3-yl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 146162889
1-(4-chlorophenyl)-3-(2-propan-2-ylbenzimidazol-1-yl)pyrrolidine-2,5-dione
CID 2806877
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal?
The IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal (CID 139259717) is 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal is CC(C=O)C1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal?
The InChIKey is DHXJUWFJEDIROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8(7-16)11-6-12(17)15(13(11)18)10-4-2-9(14)3-5-10/h2-5,7-8,11H,6H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal?
2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal has a molecular weight of 265.70 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal is sourced from PubChem (CID 139259717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).