3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione

C12H9Cl3N2O3 — CID 52941814

IUPAC3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCCO)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl3N2O3/c13-7-2-1-6(5-8(7)14)17-11(19)9(15)10(12(17)20)16-3-4-18/h1-2,5,16,18H,3-4H2
InChIKeyZANYMBSKGFGGCY-UHFFFAOYSA-N
MW335.57 g/mol
LogP1.90
Rot. Bonds4

About 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione

3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione (PubChem CID 52941814) has the molecular formula C12H9Cl3N2O3 and a molecular weight of 335.57 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione
PubChem CID52941814
Molecular FormulaC12H9Cl3N2O3
Molecular Weight335.57 g/mol
Exact Mass333.97
IUPAC Name3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(NCCO)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl3N2O3/c13-7-2-1-6(5-8(7)14)17-11(19)9(15)10(12(17)20)16-3-4-18/h1-2,5,16,18H,3-4H2
InChIKeyZANYMBSKGFGGCY-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.57
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-1-(3-chloro-4-hydroxyphenyl)pyrrole-2,5-dione
CID 139805892
3-chloro-1-(3,4-dichlorophenyl)-4-(2,4-dimethoxyanilino)pyrrole-2,5-dione
CID 1180662
3-chloro-1-(3,4-dichlorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584245
3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 16654676
3-chloro-1-(3-chloro-4-methylphenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 1181998
3,4-dichloro-1-(3-chloro-4-fluorophenyl)pyrrole-2,5-dione
CID 725181
2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 14112948
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570769
3-chloro-4-(3-chloro-4-methylanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 1033955
1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
2-[[2-[4-[[4-chloro-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoic acid
CID 1408502
6-(3,4-dichlorophenyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 1039817

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione (CID 52941814) is 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione is O=C1C(Cl)=C(NCCO)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione?
The InChIKey is ZANYMBSKGFGGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O3/c13-7-2-1-6(5-8(7)14)17-11(19)9(15)10(12(17)20)16-3-4-18/h1-2,5,16,18H,3-4H2.
What are the key properties of 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione?
3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione has a molecular weight of 335.57 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dichlorophenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione is sourced from PubChem (CID 52941814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).