2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

C17H16BrNO — CID 174539985

IUPAC2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1ccccc1)C2
InChIInChI=1S/C17H16BrNO/c1-12-7-15(18)8-14-10-19(16(11-20)17(12)14)9-13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3
InChIKeyIBSPQCPAJGBWQX-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.01
Rot. Bonds3

About 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539985) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174539985
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1ccccc1)C2
InChIInChI=1S/C17H16BrNO/c1-12-7-15(18)8-14-10-19(16(11-20)17(12)14)9-13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3
InChIKeyIBSPQCPAJGBWQX-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
5-bromo-2-[1-(4-fluorophenyl)propyl]-7-methyl-3H-isoindol-1-one
CID 143187824
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
5-Bromo-1'-(2,2-difluoroethyl)-7-methylspiro[1,2-dihydroisoindole-3,4'-piperidine]-1-carbaldehyde
CID 174918102
3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one
CID 20628497

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (CID 174539985) is 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is Cc1cc(Br)cc2c1C(C=O)N(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is IBSPQCPAJGBWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-12-7-15(18)8-14-10-19(16(11-20)17(12)14)9-13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3.
What are the key properties of 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
2-benzyl-5-bromo-7-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 2-benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).