4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol

C13H13NO3 — CID 54053900

IUPAC4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol
SMILESC=c1ccc(=C)c2c(O)n(CC3CO3)c(O)c12
InChIInChI=1S/C13H13NO3/c1-7-3-4-8(2)11-10(7)12(15)14(13(11)16)5-9-6-17-9/h3-4,9,15-16H,1-2,5-6H2
InChIKeyLUWKEGNDDOMOAS-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.27
Rot. Bonds2

About 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol

4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol (PubChem CID 54053900) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol.

Molecular Properties

Compound Name4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol
PubChem CID54053900
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol
SMILESC=c1ccc(=C)c2c(O)n(CC3CO3)c(O)c12
InChIInChI=1S/C13H13NO3/c1-7-3-4-8(2)11-10(7)12(15)14(13(11)16)5-9-6-17-9/h3-4,9,15-16H,1-2,5-6H2
InChIKeyLUWKEGNDDOMOAS-UHFFFAOYSA-N
XLogP0.27
TPSA57.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684042
2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
2-(4-Bromobutyl)-4,7-dihydroisoindole-1,3-diol
CID 53761947
2-(2-Hydroxyethyl)-4,5-dihydroisoindole-1,3-diol
CID 53818602
2-Prop-2-ynyl-4,5-dihydroisoindole-1,3-diol
CID 53839004
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
2-(Bromomethyl)-4,7-dihydroisoindole-1,3-diol
CID 53858622
2-(5-Aminopentyl)-4,7-dihydroisoindole-1,3-diol
CID 53881224
2-Butyl-4-methyl-4,5-dihydroisoindole-1,3-diol
CID 53925667
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol?
The IUPAC name of 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol (CID 54053900) is 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol.
What is the SMILES notation for 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol?
The canonical SMILES for 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol is C=c1ccc(=C)c2c(O)n(CC3CO3)c(O)c12.
What is the InChIKey of 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol?
The InChIKey is LUWKEGNDDOMOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-3-4-8(2)11-10(7)12(15)14(13(11)16)5-9-6-17-9/h3-4,9,15-16H,1-2,5-6H2.
What are the key properties of 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol?
4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol has a molecular weight of 231.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol is sourced from PubChem (CID 54053900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).