2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde

C10H8INO2 — CID 174998232

IUPAC2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1I
InChIInChI=1S/C10H8INO2/c11-12-5-7-3-1-2-4-8(7)10(12)9(14)6-13/h1-4,6,10H,5H2
InChIKeyFPNKHPOMCONCBF-UHFFFAOYSA-N
MW301.08 g/mol
LogP1.66
Rot. Bonds2

About 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde

2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde (PubChem CID 174998232) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
PubChem CID174998232
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Name2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1I
InChIInChI=1S/C10H8INO2/c11-12-5-7-3-1-2-4-8(7)10(12)9(14)6-13/h1-4,6,10H,5H2
InChIKeyFPNKHPOMCONCBF-UHFFFAOYSA-N
XLogP1.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174816183
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
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
4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12523054
2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174754746
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
2-(1,3-diethyl-2,4-dihydroquinazolin-4-yl)-2-oxoacetaldehyde
CID 174395601
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde (CID 174998232) is 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1I.
What is the InChIKey of 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
The InChIKey is FPNKHPOMCONCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c11-12-5-7-3-1-2-4-8(7)10(12)9(14)6-13/h1-4,6,10H,5H2.
What are the key properties of 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde?
2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde has a molecular weight of 301.08 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174998232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).