2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde

C18H23Br2NO2 — CID 118412937

IUPAC2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
SMILESCCCCCCCCN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O
InChIInChI=1S/C18H23Br2NO2/c1-2-3-4-5-6-7-10-21-11-13-14(19)8-9-15(20)17(13)18(21)16(23)12-22/h8-9,12,18H,2-7,10-11H2,1H3
InChIKeySZHPHGNRPCRQDJ-UHFFFAOYSA-N
MW445.20 g/mol
LogP5.20
Rot. Bonds9

About 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde

2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde (PubChem CID 118412937) has the molecular formula C18H23Br2NO2 and a molecular weight of 445.20 g/mol. Its IUPAC name is 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
PubChem CID118412937
Molecular FormulaC18H23Br2NO2
Molecular Weight445.20 g/mol
Exact Mass443.01
IUPAC Name2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
SMILESCCCCCCCCN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O
InChIInChI=1S/C18H23Br2NO2/c1-2-3-4-5-6-7-10-21-11-13-14(19)8-9-15(20)17(13)18(21)16(23)12-22/h8-9,12,18H,2-7,10-11H2,1H3
InChIKeySZHPHGNRPCRQDJ-UHFFFAOYSA-N
XLogP5.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.20
LogP ≤ 55.20
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-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 118412811
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
2-[1-[(3-Bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde
CID 174488162
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-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
2-[2-(3-Bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174635800

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde (CID 118412937) is 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde is CCCCCCCCN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O.
What is the InChIKey of 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
The InChIKey is SZHPHGNRPCRQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Br2NO2/c1-2-3-4-5-6-7-10-21-11-13-14(19)8-9-15(20)17(13)18(21)16(23)12-22/h8-9,12,18H,2-7,10-11H2,1H3.
What are the key properties of 2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
2-(4,7-dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde has a molecular weight of 445.20 g/mol, XLogP of 5.20, 9 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-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 118412937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).