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

C17H18BrNO2 — CID 3140663

IUPAC2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(c3ccc(C)cc3Br)C(=O)C2C1
InChIInChI=1S/C17H18BrNO2/c1-9-4-5-15(14(18)6-9)19-16(20)12-7-10(2)11(3)8-13(12)17(19)21/h4-6,12-13H,7-8H2,1-3H3
InChIKeyAFHQKONJKYGCTE-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.99
Rot. Bonds1

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

2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3140663) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3140663
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C)CC2C(=O)N(c3ccc(C)cc3Br)C(=O)C2C1
InChIInChI=1S/C17H18BrNO2/c1-9-4-5-15(14(18)6-9)19-16(20)12-7-10(2)11(3)8-13(12)17(19)21/h4-6,12-13H,7-8H2,1-3H3
InChIKeyAFHQKONJKYGCTE-UHFFFAOYSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.99
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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Related Compounds

(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465
4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 71675588
2-(2-bromo-4-methylphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430503
3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione
CID 3848173
4-(2-bromo-4-methylphenyl)morpholine-3,5-dione
CID 60975341
2-(3-bromophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2936894
(2R,6S,8S,12R)-4,10-bis(2-bromo-4-methylphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 163123067
2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512738
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
1-(2-bromo-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 139516178

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3140663) is 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C)CC2C(=O)N(c3ccc(C)cc3Br)C(=O)C2C1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AFHQKONJKYGCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-9-4-5-15(14(18)6-9)19-16(20)12-7-10(2)11(3)8-13(12)17(19)21/h4-6,12-13H,7-8H2,1-3H3.
What are the key properties of 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 348.24 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3140663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).