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

C11H13NO3 — CID 54007112

IUPAC2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CO1)CC=CC2
InChIInChI=1S/C11H13NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-2,7,13-14H,3-6H2
InChIKeyKPRDNSKINNNDRA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.95
Rot. Bonds2

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

2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 54007112) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID54007112
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CO1)CC=CC2
InChIInChI=1S/C11H13NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-2,7,13-14H,3-6H2
InChIKeyKPRDNSKINNNDRA-UHFFFAOYSA-N
XLogP0.95
TPSA57.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(Trichloromethyl)-4,7-dihydroisoindole-1,3-diol
CID 53711085
2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
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

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol (CID 54007112) is 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC1CO1)CC=CC2.
What is the InChIKey of 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is KPRDNSKINNNDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-2,7,13-14H,3-6H2.
What are the key properties of 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol?
2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 207.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54007112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).