2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H16BrNO2 — CID 2930697

IUPAC2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br
InChIInChI=1S/C16H16BrNO2/c1-9-7-11(8-10(2)14(9)17)18-15(19)12-5-3-4-6-13(12)16(18)20/h3-4,7-8,12-13H,5-6H2,1-2H3
InChIKeyQABXOPSAHXPLOQ-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.52
Rot. Bonds1

About 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2930697) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2930697
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br
InChIInChI=1S/C16H16BrNO2/c1-9-7-11(8-10(2)14(9)17)18-15(19)12-5-3-4-6-13(12)16(18)20/h3-4,7-8,12-13H,5-6H2,1-2H3
InChIKeyQABXOPSAHXPLOQ-UHFFFAOYSA-N
XLogP3.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2930697) is 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QABXOPSAHXPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-7-11(8-10(2)14(9)17)18-15(19)12-5-3-4-6-13(12)16(18)20/h3-4,7-8,12-13H,5-6H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 334.21 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2930697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).