2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde

C17H16BrNO — CID 90284837

IUPAC2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
SMILESCc1cc(C(C=O)N2Cc3ccccc3C2)ccc1Br
InChIInChI=1S/C17H16BrNO/c1-12-8-13(6-7-16(12)18)17(11-20)19-9-14-4-2-3-5-15(14)10-19/h2-8,11,17H,9-10H2,1H3
InChIKeyMQCAKQVXMRWRBW-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.01
Rot. Bonds3

About 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde

2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde (PubChem CID 90284837) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
PubChem CID90284837
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
SMILESCc1cc(C(C=O)N2Cc3ccccc3C2)ccc1Br
InChIInChI=1S/C17H16BrNO/c1-12-8-13(6-7-16(12)18)17(11-20)19-9-14-4-2-3-5-15(14)10-19/h2-8,11,17H,9-10H2,1H3
InChIKeyMQCAKQVXMRWRBW-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-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050821
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
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-(4-Bromo-3-methylphenyl)-1-(isoindolin-2-yl)ethanone
CID 90284836
2-[1-(2-Bromo-5-methylphenyl)-2-methylpropyl]isoindole-1,3-dione
CID 118279635
2-[4,7-Dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 118412811
2-(4,7-Dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 118412937
5-bromo-2-(deuteriomethyl)spiro[1H-isoindole-3,1'-cyclopropane]-1-carbaldehyde
CID 169711271

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde (CID 90284837) is 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde is Cc1cc(C(C=O)N2Cc3ccccc3C2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
The InChIKey is MQCAKQVXMRWRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-12-8-13(6-7-16(12)18)17(11-20)19-9-14-4-2-3-5-15(14)10-19/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde?
2-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde 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-(4-bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde is sourced from PubChem (CID 90284837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).