2-ethyl-4,5-dihydroisoindole-1,3-diol

C10H13NO2 — CID 54228299

IUPAC2-ethyl-4,5-dihydroisoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3,5,12-13H,2,4,6H2,1H3
InChIKeyLSIXQQRBRLVPED-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.88
Rot. Bonds1

About 2-ethyl-4,5-dihydroisoindole-1,3-diol

2-ethyl-4,5-dihydroisoindole-1,3-diol (PubChem CID 54228299) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-ethyl-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-ethyl-4,5-dihydroisoindole-1,3-diol
PubChem CID54228299
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-ethyl-4,5-dihydroisoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3,5,12-13H,2,4,6H2,1H3
InChIKeyLSIXQQRBRLVPED-UHFFFAOYSA-N
XLogP1.88
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-4,5-dihydroisoindole-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-ethyl-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-ethyl-4,5-dihydroisoindole-1,3-diol (CID 54228299) is 2-ethyl-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-ethyl-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-ethyl-4,5-dihydroisoindole-1,3-diol is CCn1c(O)c2c(c1O)CCC=C2.
What is the InChIKey of 2-ethyl-4,5-dihydroisoindole-1,3-diol?
The InChIKey is LSIXQQRBRLVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3,5,12-13H,2,4,6H2,1H3.
What are the key properties of 2-ethyl-4,5-dihydroisoindole-1,3-diol?
2-ethyl-4,5-dihydroisoindole-1,3-diol has a molecular weight of 179.22 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54228299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).