2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C17H14Br2N2O2 — CID 174816183

IUPAC2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESNCc1cc(Br)c(N2Cc3ccccc3C2C(=O)C=O)c(Br)c1
InChIInChI=1S/C17H14Br2N2O2/c18-13-5-10(7-20)6-14(19)17(13)21-8-11-3-1-2-4-12(11)16(21)15(23)9-22/h1-6,9,16H,7-8,20H2
InChIKeyQIDPOXFAJOSSDF-UHFFFAOYSA-N
MW438.12 g/mol
LogP3.50
Rot. Bonds4

About 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174816183) has the molecular formula C17H14Br2N2O2 and a molecular weight of 438.12 g/mol. Its IUPAC name is 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174816183
Molecular FormulaC17H14Br2N2O2
Molecular Weight438.12 g/mol
Exact Mass435.94
IUPAC Name2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESNCc1cc(Br)c(N2Cc3ccccc3C2C(=O)C=O)c(Br)c1
InChIInChI=1S/C17H14Br2N2O2/c18-13-5-10(7-20)6-14(19)17(13)21-8-11-3-1-2-4-12(11)16(21)15(23)9-22/h1-6,9,16H,7-8,20H2
InChIKeyQIDPOXFAJOSSDF-UHFFFAOYSA-N
XLogP3.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.12
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 174998232
2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174635800
2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175112071
2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175239330
2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174649366
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
N-[3-(aminomethyl)-5-methylphenyl]-1-ethyl-1,3-dihydroisoindole-2-carboxamide
CID 136570349
2-(1,3-diethyl-2,4-dihydroquinazolin-4-yl)-2-oxoacetaldehyde
CID 174395601
2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174754746
2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175058067
2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174982378
N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide
CID 172889616

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174816183) is 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is NCc1cc(Br)c(N2Cc3ccccc3C2C(=O)C=O)c(Br)c1.
What is the InChIKey of 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is QIDPOXFAJOSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O2/c18-13-5-10(7-20)6-14(19)17(13)21-8-11-3-1-2-4-12(11)16(21)15(23)9-22/h1-6,9,16H,7-8,20H2.
What are the key properties of 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 438.12 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174816183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).