2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol

C16H16BrNO2 — CID 54137069

IUPAC2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3ccc(Br)cc3)c2O)C1
InChIInChI=1S/C16H16BrNO2/c1-9-7-13-14(8-10(9)2)16(20)18(15(13)19)12-5-3-11(17)4-6-12/h3-6,19-20H,7-8H2,1-2H3
InChIKeyNYLXRSMGACTESE-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.09
Rot. Bonds1

About 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol

2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol (PubChem CID 54137069) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
PubChem CID54137069
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1=C(C)Cc2c(c(O)n(-c3ccc(Br)cc3)c2O)C1
InChIInChI=1S/C16H16BrNO2/c1-9-7-13-14(8-10(9)2)16(20)18(15(13)19)12-5-3-11(17)4-6-12/h3-6,19-20H,7-8H2,1-2H3
InChIKeyNYLXRSMGACTESE-UHFFFAOYSA-N
XLogP4.09
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
1-(4-Bromo-3-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53657619
1-(4-Bromophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53958857
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
1-(4-Bromo-2-methylphenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 54564651
2-(4-Fluoro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90758429
(1S,7R)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90853780
5,6-Dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 90922917
2-[4-Bromo-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90985655
2-(3-Fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91044740

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol (CID 54137069) is 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol is CC1=C(C)Cc2c(c(O)n(-c3ccc(Br)cc3)c2O)C1.
What is the InChIKey of 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
The InChIKey is NYLXRSMGACTESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-7-13-14(8-10(9)2)16(20)18(15(13)19)12-5-3-11(17)4-6-12/h3-6,19-20H,7-8H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol?
2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol has a molecular weight of 334.21 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54137069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).