2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C15H14BrNO2 — CID 3016137

IUPAC2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C15H14BrNO2/c1-9-8-10(6-7-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8H,2-5H2,1H3
InChIKeyWNZQYTGKTIISTO-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.50
Rot. Bonds1

About 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 3016137) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID3016137
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br
InChIInChI=1S/C15H14BrNO2/c1-9-8-10(6-7-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8H,2-5H2,1H3
InChIKeyWNZQYTGKTIISTO-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-3,4-dichloropyrrole-2,5-dione
CID 2781117
4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione
CID 112683688
2-[4-bromo-3-(3-nitrosobutan-2-yloxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 56615428
4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
CID 23825763
1-(4-bromo-3-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 55139506
9-(4-bromo-3-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946332
2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 3016143
(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
2-[5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylphenoxy]propanenitrile
CID 13285964
7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112598960
4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
CID 71017128
2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 13290481

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 3016137) is 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is WNZQYTGKTIISTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-9-8-10(6-7-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8H,2-5H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 320.19 g/mol, XLogP of 3.50, 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-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3016137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).