2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C13H14BrNO2 — CID 174635800

IUPAC2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CCCBr
InChIInChI=1S/C13H14BrNO2/c14-6-3-7-15-8-10-4-1-2-5-11(10)13(15)12(17)9-16/h1-2,4-5,9,13H,3,6-8H2
InChIKeyUZFPNQUMYPYUHV-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174635800) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174635800
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CCCBr
InChIInChI=1S/C13H14BrNO2/c14-6-3-7-15-8-10-4-1-2-5-11(10)13(15)12(17)9-16/h1-2,4-5,9,13H,3,6-8H2
InChIKeyUZFPNQUMYPYUHV-UHFFFAOYSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175239330
2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175112071
2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 174998232
2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174816183
2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174649366
2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174982378
2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174754746
2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174837040
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
8-[(1R)-1-hydroxy-1,3-dihydroisoindol-2-yl]octanoic acid
CID 58665157
2-(1,3-diethyl-2,4-dihydroquinazolin-4-yl)-2-oxoacetaldehyde
CID 174395601
2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174594817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174635800) is 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1CCCBr.
What is the InChIKey of 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is UZFPNQUMYPYUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-6-3-7-15-8-10-4-1-2-5-11(10)13(15)12(17)9-16/h1-2,4-5,9,13H,3,6-8H2.
What are the key properties of 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 296.16 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174635800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).