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

C10H13NO2 — CID 54305305

IUPAC2,4-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1C=CCc2c1c(O)n(C)c2O
InChIInChI=1S/C10H13NO2/c1-6-4-3-5-7-8(6)10(13)11(2)9(7)12/h3-4,6,12-13H,5H2,1-2H3
InChIKeySHBOVCOIXDFWAH-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.65
Rot. Bonds

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

2,4-dimethyl-4,7-dihydroisoindole-1,3-diol (PubChem CID 54305305) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2,4-dimethyl-4,7-dihydroisoindole-1,3-diol
PubChem CID54305305
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2,4-dimethyl-4,7-dihydroisoindole-1,3-diol
SMILESCC1C=CCc2c1c(O)n(C)c2O
InChIInChI=1S/C10H13NO2/c1-6-4-3-5-7-8(6)10(13)11(2)9(7)12/h3-4,6,12-13H,5H2,1-2H3
InChIKeySHBOVCOIXDFWAH-UHFFFAOYSA-N
XLogP1.65
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.65
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
3,6-Dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53702734
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol (CID 54305305) is 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol is CC1C=CCc2c1c(O)n(C)c2O.
What is the InChIKey of 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol?
The InChIKey is SHBOVCOIXDFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-4-3-5-7-8(6)10(13)11(2)9(7)12/h3-4,6,12-13H,5H2,1-2H3.
What are the key properties of 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol?
2,4-dimethyl-4,7-dihydroisoindole-1,3-diol has a molecular weight of 179.22 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54305305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).