3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C12H12ClNO3 — CID 106694973

IUPAC3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(C2C(=O)NC(=O)C2Cl)cc1
InChIInChI=1S/C12H12ClNO3/c1-2-17-8-5-3-7(4-6-8)9-10(13)12(16)14-11(9)15/h3-6,9-10H,2H2,1H3,(H,14,15,16)
InChIKeyWHNNQTIBHOBMSI-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.43
Rot. Bonds3

About 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione

3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 106694973) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID106694973
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(C2C(=O)NC(=O)C2Cl)cc1
InChIInChI=1S/C12H12ClNO3/c1-2-17-8-5-3-7(4-6-8)9-10(13)12(16)14-11(9)15/h3-6,9-10H,2H2,1H3,(H,14,15,16)
InChIKeyWHNNQTIBHOBMSI-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-chloro-4-phenylpyrrolidine-2,5-dione
CID 98010170
(5S)-5-(4-ethoxyphenyl)imidazolidine-2,4-dione
CID 708719
3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 106695233
(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 40629509
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
CID 70512552
3-(4-ethoxyphenyl)piperazin-2-one
CID 62352288
methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
5-(4-ethoxyphenyl)-2-propylcyclohexan-1-one
CID 2838181
carbonochloridic acid;1-(2,2-dichlorocyclopropyl)-4-ethoxybenzene
CID 88752669
2-(4-ethoxyphenyl)indene-1,3-dione
CID 622331
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane
CID 70936321
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 106694973) is 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(C2C(=O)NC(=O)C2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WHNNQTIBHOBMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-17-8-5-3-7(4-6-8)9-10(13)12(16)14-11(9)15/h3-6,9-10H,2H2,1H3,(H,14,15,16).
What are the key properties of 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 253.68 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 106694973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).