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

C16H14BrNO — CID 174539969

IUPAC2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccc(Br)cc2CN1Cc1ccccc1
InChIInChI=1S/C16H14BrNO/c17-14-6-7-15-13(8-14)10-18(16(15)11-19)9-12-4-2-1-3-5-12/h1-8,11,16H,9-10H2
InChIKeyYZNBKNLXFIPUNO-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.70
Rot. Bonds3

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

2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539969) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174539969
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccc(Br)cc2CN1Cc1ccccc1
InChIInChI=1S/C16H14BrNO/c17-14-6-7-15-13(8-14)10-18(16(15)11-19)9-12-4-2-1-3-5-12/h1-8,11,16H,9-10H2
InChIKeyYZNBKNLXFIPUNO-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzyl-5-bromo-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)-1-(isoindolin-2-yl)ethanone
CID 90283771
2-(4-Bromo-2-fluorophenyl)-1-(isoindolin-2-yl)ethanone
CID 90284005
2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
2-(4-Bromophenyl)-1-(5-fluoro-1,3-dihydroisoindol-2-yl)ethanone
CID 121244428
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
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870
2-[(4-Fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539900

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde (CID 174539969) is 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccc(Br)cc2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is YZNBKNLXFIPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c17-14-6-7-15-13(8-14)10-18(16(15)11-19)9-12-4-2-1-3-5-12/h1-8,11,16H,9-10H2.
What are the key properties of 2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde?
2-benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 316.20 g/mol, XLogP of 3.70, 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-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).