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

C13H14ClNO3 — CID 175112071

IUPAC2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CC(O)CCl
InChIInChI=1S/C13H14ClNO3/c14-5-10(17)7-15-6-9-3-1-2-4-11(9)13(15)12(18)8-16/h1-4,8,10,13,17H,5-7H2
InChIKeyPMEOZARESRZRCP-UHFFFAOYSA-N
MW267.71 g/mol
LogP0.91
Rot. Bonds5

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

2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 175112071) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID175112071
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1CC(O)CCl
InChIInChI=1S/C13H14ClNO3/c14-5-10(17)7-15-6-9-3-1-2-4-11(9)13(15)12(18)8-16/h1-4,8,10,13,17H,5-7H2
InChIKeyPMEOZARESRZRCP-UHFFFAOYSA-N
XLogP0.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-bromopropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174635800
2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175239330
2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 174998232
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-[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-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174594817
2-(1,3-diethyl-2,4-dihydroquinazolin-4-yl)-2-oxoacetaldehyde
CID 174395601
2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174837040
2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 126989453
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 175112071) is 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is O=CC(=O)C1c2ccccc2CN1CC(O)CCl.
What is the InChIKey of 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is PMEOZARESRZRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-5-10(17)7-15-6-9-3-1-2-4-11(9)13(15)12(18)8-16/h1-4,8,10,13,17H,5-7H2.
What are the key properties of 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 267.71 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175112071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).