2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C15H15BrClNO2 — CID 114512732

IUPAC2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3ccc(Cl)cc3Br)C(=O)C2C1
InChIInChI=1S/C15H15BrClNO2/c1-2-8-5-10-11(6-8)15(20)18(14(10)19)13-4-3-9(17)7-12(13)16/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeyRPDQEHZTXBVUAZ-UHFFFAOYSA-N
MW356.65 g/mol
LogP4.03
Rot. Bonds2

About 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512732) has the molecular formula C15H15BrClNO2 and a molecular weight of 356.65 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512732
Molecular FormulaC15H15BrClNO2
Molecular Weight356.65 g/mol
Exact Mass355.00
IUPAC Name2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3ccc(Cl)cc3Br)C(=O)C2C1
InChIInChI=1S/C15H15BrClNO2/c1-2-8-5-10-11(6-8)15(20)18(14(10)19)13-4-3-9(17)7-12(13)16/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeyRPDQEHZTXBVUAZ-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512732) is 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(c3ccc(Cl)cc3Br)C(=O)C2C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is RPDQEHZTXBVUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2/c1-2-8-5-10-11(6-8)15(20)18(14(10)19)13-4-3-9(17)7-12(13)16/h3-4,7-8,10-11H,2,5-6H2,1H3.
What are the key properties of 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 356.65 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).