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

C12H17NO3 — CID 54240555

IUPAC2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCC1CO1)CCCC2
InChIInChI=1S/C12H17NO3/c14-11-9-3-1-2-4-10(9)12(15)13(11)6-5-8-7-16-8/h8,14-15H,1-7H2
InChIKeyQPRRDHZODJGDAQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.57
Rot. Bonds3

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

2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54240555) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54240555
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCC1CO1)CCCC2
InChIInChI=1S/C12H17NO3/c14-11-9-3-1-2-4-10(9)12(15)13(11)6-5-8-7-16-8/h8,14-15H,1-7H2
InChIKeyQPRRDHZODJGDAQ-UHFFFAOYSA-N
XLogP1.57
TPSA57.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol 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-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54240555) is 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCC1CO1)CCCC2.
What is the InChIKey of 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is QPRRDHZODJGDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11-9-3-1-2-4-10(9)12(15)13(11)6-5-8-7-16-8/h8,14-15H,1-7H2.
What are the key properties of 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 223.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54240555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).