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

C17H16BrNO — CID 174526687

IUPAC5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1ccc(CN2Cc3cc(Br)ccc3C2C=O)cc1
InChIInChI=1S/C17H16BrNO/c1-12-2-4-13(5-3-12)9-19-10-14-8-15(18)6-7-16(14)17(19)11-20/h2-8,11,17H,9-10H2,1H3
InChIKeyZVQVDETWTUQDFQ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.01
Rot. Bonds3

About 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526687) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526687
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1ccc(CN2Cc3cc(Br)ccc3C2C=O)cc1
InChIInChI=1S/C17H16BrNO/c1-12-2-4-13(5-3-12)9-19-10-14-8-15(18)6-7-16(14)17(19)11-20/h2-8,11,17H,9-10H2,1H3
InChIKeyZVQVDETWTUQDFQ-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'}

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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
6-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442587
5-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456447
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
2-(4-Bromophenyl)-2-pyrrolidin-1-ylacetaldehyde
CID 87416899
2-(4-Bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde
CID 87575327
2-(3-Bromophenyl)-2-pyrrolidin-1-ylacetaldehyde
CID 87616674

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526687) is 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is Cc1ccc(CN2Cc3cc(Br)ccc3C2C=O)cc1.
What is the InChIKey of 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is ZVQVDETWTUQDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-12-2-4-13(5-3-12)9-19-10-14-8-15(18)6-7-16(14)17(19)11-20/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-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 5-bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).