7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

C17H16BrNO — CID 174526547

IUPAC7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1ccc(CN2Cc3cccc(Br)c3C2C=O)cc1
InChIInChI=1S/C17H16BrNO/c1-12-5-7-13(8-6-12)9-19-10-14-3-2-4-15(18)17(14)16(19)11-20/h2-8,11,16H,9-10H2,1H3
InChIKeyOYZZRZNLQIJUSG-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.01
Rot. Bonds3

About 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526547) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526547
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1ccc(CN2Cc3cccc(Br)c3C2C=O)cc1
InChIInChI=1S/C17H16BrNO/c1-12-5-7-13(8-6-12)9-19-10-14-3-2-4-15(18)17(14)16(19)11-20/h2-8,11,16H,9-10H2,1H3
InChIKeyOYZZRZNLQIJUSG-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde 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-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
6-Bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050557
6-Bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050821
4-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456434
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870
5-Bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539929
1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde
CID 174770898
7-bromo-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one
CID 57949639
2-(3-Bromophenyl)-2-pyrrolidin-1-ylacetaldehyde
CID 87616674
2-(4-Bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284837
2-[4,7-Dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 118412811

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526547) is 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is Cc1ccc(CN2Cc3cccc(Br)c3C2C=O)cc1.
What is the InChIKey of 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is OYZZRZNLQIJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-12-5-7-13(8-6-12)9-19-10-14-3-2-4-15(18)17(14)16(19)11-20/h2-8,11,16H,9-10H2,1H3.
What are the key properties of 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 330.23 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).