2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid

C13H17NO4 — CID 82163493

IUPAC2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(CCOCCO)C2
InChIInChI=1S/C13H17NO4/c15-4-6-18-5-3-14-8-11-2-1-10(13(16)17)7-12(11)9-14/h1-2,7,15H,3-6,8-9H2,(H,16,17)
InChIKeyGHBIJIIXWRQKTC-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.71
Rot. Bonds6

About 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 82163493) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID82163493
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(CCOCCO)C2
InChIInChI=1S/C13H17NO4/c15-4-6-18-5-3-14-8-11-2-1-10(13(16)17)7-12(11)9-14/h1-2,7,15H,3-6,8-9H2,(H,16,17)
InChIKeyGHBIJIIXWRQKTC-UHFFFAOYSA-N
XLogP0.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 82163493) is 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(CCOCCO)C2.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is GHBIJIIXWRQKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-4-6-18-5-3-14-8-11-2-1-10(13(16)17)7-12(11)9-14/h1-2,7,15H,3-6,8-9H2,(H,16,17).
What are the key properties of 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 82163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).