2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C20H27Br2NO2 — CID 118412811

IUPAC2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCCCCCCC(CC)CN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O
InChIInChI=1S/C20H27Br2NO2/c1-3-5-6-7-8-14(4-2)11-23-12-15-16(21)9-10-17(22)19(15)20(23)18(25)13-24/h9-10,13-14,20H,3-8,11-12H2,1-2H3
InChIKeySHOCOPOCTQKSNA-UHFFFAOYSA-N
MW473.25 g/mol
LogP5.83
Rot. Bonds10

About 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 118412811) has the molecular formula C20H27Br2NO2 and a molecular weight of 473.25 g/mol. Its IUPAC name is 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID118412811
Molecular FormulaC20H27Br2NO2
Molecular Weight473.25 g/mol
Exact Mass471.04
IUPAC Name2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCCCCCCC(CC)CN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O
InChIInChI=1S/C20H27Br2NO2/c1-3-5-6-7-8-14(4-2)11-23-12-15-16(21)9-10-17(22)19(15)20(23)18(25)13-24/h9-10,13-14,20H,3-8,11-12H2,1-2H3
InChIKeySHOCOPOCTQKSNA-UHFFFAOYSA-N
XLogP5.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.25
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284837
2-(4,7-Dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 118412937
2-[4,7-Dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 118412938
5-bromo-2-(deuteriomethyl)spiro[1H-isoindole-3,1'-cyclopropane]-1-carbaldehyde
CID 169711271
5-Bromo-2-cyclohexyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174498266
7-Bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526547
2-Benzyl-7-bromo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526565
5-Bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526588
5-Bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526687
2-Benzyl-5-bromo-1,3-dihydroisoindole-1-carbaldehyde
CID 174539969
2-Benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539985
4-Bromo-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174643248

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 118412811) is 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CCCCCCC(CC)CN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O.
What is the InChIKey of 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is SHOCOPOCTQKSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Br2NO2/c1-3-5-6-7-8-14(4-2)11-23-12-15-16(21)9-10-17(22)19(15)20(23)18(25)13-24/h9-10,13-14,20H,3-8,11-12H2,1-2H3.
What are the key properties of 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 473.25 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 118412811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).