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

C16H18BrNO2 — CID 114512738

IUPAC2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3cc(C)ccc3Br)C(=O)C2C1
InChIInChI=1S/C16H18BrNO2/c1-3-10-7-11-12(8-10)16(20)18(15(11)19)14-6-9(2)4-5-13(14)17/h4-6,10-12H,3,7-8H2,1-2H3
InChIKeyGSFKRVIRBUHPQK-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.68
Rot. Bonds2

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

2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512738) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512738
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3cc(C)ccc3Br)C(=O)C2C1
InChIInChI=1S/C16H18BrNO2/c1-3-10-7-11-12(8-10)16(20)18(15(11)19)14-6-9(2)4-5-13(14)17/h4-6,10-12H,3,7-8H2,1-2H3
InChIKeyGSFKRVIRBUHPQK-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.68
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-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512738) is 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(c3cc(C)ccc3Br)C(=O)C2C1.
What is the InChIKey of 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is GSFKRVIRBUHPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-10-7-11-12(8-10)16(20)18(15(11)19)14-6-9(2)4-5-13(14)17/h4-6,10-12H,3,7-8H2,1-2H3.
What are the key properties of 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 336.23 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).