2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C12H19NO4 — CID 54250504

IUPAC2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOCCOCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C12H19NO4/c14-6-8-17-7-5-13-11(15)9-3-1-2-4-10(9)12(13)16/h14-16H,1-8H2
InChIKeyQWJWPGNKJNGAGE-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.79
Rot. Bonds5

About 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54250504) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54250504
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOCCOCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C12H19NO4/c14-6-8-17-7-5-13-11(15)9-3-1-2-4-10(9)12(13)16/h14-16H,1-8H2
InChIKeyQWJWPGNKJNGAGE-UHFFFAOYSA-N
XLogP0.79
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(4-Bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53721158
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-(2-Sulfanylethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53803150
2-(1-Sulfanylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53827900
2-[4-[4-(2-Hydroxyethyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53832804
1,3-Dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
CID 53836461
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 53950382

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54250504) is 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is OCCOCCn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is QWJWPGNKJNGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c14-6-8-17-7-5-13-11(15)9-3-1-2-4-10(9)12(13)16/h14-16H,1-8H2.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 241.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54250504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).