2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H18BrNO2 — CID 60703294

IUPAC2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(c1ccc(Br)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H18BrNO2/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h6-10,13-14H,2-5H2,1H3
InChIKeyGGTBUXIMCDKTEL-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.69
Rot. Bonds2

About 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 60703294) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID60703294
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(c1ccc(Br)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H18BrNO2/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h6-10,13-14H,2-5H2,1H3
InChIKeyGGTBUXIMCDKTEL-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 60703294) is 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(c1ccc(Br)cc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GGTBUXIMCDKTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(18)20/h6-10,13-14H,2-5H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 336.23 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 60703294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).