2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H16BrNO2 — CID 2936894

IUPAC2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(c3cccc(Br)c3)C(=O)C2C1
InChIInChI=1S/C16H16BrNO2/c1-9-6-13-14(7-10(9)2)16(20)18(15(13)19)12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3
InChIKeyKXCHBLHOXKENCH-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.68
Rot. Bonds1

About 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2936894) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2936894
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(c3cccc(Br)c3)C(=O)C2C1
InChIInChI=1S/C16H16BrNO2/c1-9-6-13-14(7-10(9)2)16(20)18(15(13)19)12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3
InChIKeyKXCHBLHOXKENCH-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2936894) is 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)CC2C(=O)N(c3cccc(Br)c3)C(=O)C2C1.
What is the InChIKey of 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KXCHBLHOXKENCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-6-13-14(7-10(9)2)16(20)18(15(13)19)12-5-3-4-11(17)8-12/h3-5,8,13-14H,6-7H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 334.21 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2936894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).