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

C16H18BrNO3 — CID 114513805

IUPAC2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CCOc3ccc(Br)cc3)C(=O)C2C1
InChIInChI=1S/C16H18BrNO3/c1-10-8-13-14(9-10)16(20)18(15(13)19)6-7-21-12-4-2-11(17)3-5-12/h2-5,10,13-14H,6-9H2,1H3
InChIKeyIJLCXLIGXMRFST-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.86
Rot. Bonds4

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

2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513805) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513805
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CCOc3ccc(Br)cc3)C(=O)C2C1
InChIInChI=1S/C16H18BrNO3/c1-10-8-13-14(9-10)16(20)18(15(13)19)6-7-21-12-4-2-11(17)3-5-12/h2-5,10,13-14H,6-9H2,1H3
InChIKeyIJLCXLIGXMRFST-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513805) is 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CCOc3ccc(Br)cc3)C(=O)C2C1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is IJLCXLIGXMRFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10-8-13-14(9-10)16(20)18(15(13)19)6-7-21-12-4-2-11(17)3-5-12/h2-5,10,13-14H,6-9H2,1H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 352.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).