3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C11H12N2O4 — CID 136983498

IUPAC3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOCc1noc(-c2cccc(O)c2O)n1
InChIInChI=1S/C11H12N2O4/c1-2-16-6-9-12-11(17-13-9)7-4-3-5-8(14)10(7)15/h3-5,14-15H,2,6H2,1H3
InChIKeyRYWVEKWFBVTLMA-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.68
Rot. Bonds4

About 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136983498) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136983498
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOCc1noc(-c2cccc(O)c2O)n1
InChIInChI=1S/C11H12N2O4/c1-2-16-6-9-12-11(17-13-9)7-4-3-5-8(14)10(7)15/h3-5,14-15H,2,6H2,1H3
InChIKeyRYWVEKWFBVTLMA-UHFFFAOYSA-N
XLogP1.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136983498) is 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CCOCc1noc(-c2cccc(O)c2O)n1.
What is the InChIKey of 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is RYWVEKWFBVTLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-16-6-9-12-11(17-13-9)7-4-3-5-8(14)10(7)15/h3-5,14-15H,2,6H2,1H3.
What are the key properties of 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 236.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136983498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).