2-ethyl-4,7-dihydroisoindole-1,3-diol

C10H13NO2 — CID 57043195

IUPAC2-ethyl-4,7-dihydroisoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-4,12-13H,2,5-6H2,1H3
InChIKeyZWEXHWZNELKFIA-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.57
Rot. Bonds1

About 2-ethyl-4,7-dihydroisoindole-1,3-diol

2-ethyl-4,7-dihydroisoindole-1,3-diol (PubChem CID 57043195) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-ethyl-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-ethyl-4,7-dihydroisoindole-1,3-diol
PubChem CID57043195
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-ethyl-4,7-dihydroisoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-4,12-13H,2,5-6H2,1H3
InChIKeyZWEXHWZNELKFIA-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-dihydro-2H-isoindole-1,3-diol
CID 53631027
2-(Trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
CID 54508359
3-ethenyl-4-ethyl-1H-pyrrole-2,5-diol
CID 54515667
2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
4,5-dihydro-2H-isoindole-1,3-diol
CID 53631313
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
2-(Trichloromethyl)-4,7-dihydroisoindole-1,3-diol
CID 53711085
2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-ethyl-4,7-dihydroisoindole-1,3-diol (CID 57043195) is 2-ethyl-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-ethyl-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-ethyl-4,7-dihydroisoindole-1,3-diol is CCn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of 2-ethyl-4,7-dihydroisoindole-1,3-diol?
The InChIKey is ZWEXHWZNELKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-4,12-13H,2,5-6H2,1H3.
What are the key properties of 2-ethyl-4,7-dihydroisoindole-1,3-diol?
2-ethyl-4,7-dihydroisoindole-1,3-diol has a molecular weight of 179.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 57043195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).