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

C16H16Cl3N3O2 — CID 16654656

IUPAC3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C16H16Cl3N3O2/c1-2-20-5-7-21(8-6-20)14-13(19)15(23)22(16(14)24)10-3-4-11(17)12(18)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyRKOOMTFLQHEJFF-UHFFFAOYSA-N
MW388.68 g/mol
LogP2.95
Rot. Bonds3

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

3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 16654656) has the molecular formula C16H16Cl3N3O2 and a molecular weight of 388.68 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID16654656
Molecular FormulaC16H16Cl3N3O2
Molecular Weight388.68 g/mol
Exact Mass387.03
IUPAC Name3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C16H16Cl3N3O2/c1-2-20-5-7-21(8-6-20)14-13(19)15(23)22(16(14)24)10-3-4-11(17)12(18)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyRKOOMTFLQHEJFF-UHFFFAOYSA-N
XLogP2.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (CID 16654656) is 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is RKOOMTFLQHEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O2/c1-2-20-5-7-21(8-6-20)14-13(19)15(23)22(16(14)24)10-3-4-11(17)12(18)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 388.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 16654656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).