3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

C12H14N2O3 — CID 63844927

IUPAC3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCCOCc1noc(-c2cccc(O)c2)n1
InChIInChI=1S/C12H14N2O3/c1-2-6-16-8-11-13-12(17-14-11)9-4-3-5-10(15)7-9/h3-5,7,15H,2,6,8H2,1H3
InChIKeyBOOWGLLILQQAEH-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.37
Rot. Bonds5

About 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 63844927) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID63844927
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCCOCc1noc(-c2cccc(O)c2)n1
InChIInChI=1S/C12H14N2O3/c1-2-6-16-8-11-13-12(17-14-11)9-4-3-5-10(15)7-9/h3-5,7,15H,2,6,8H2,1H3
InChIKeyBOOWGLLILQQAEH-UHFFFAOYSA-N
XLogP2.37
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 63844927) is 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol is CCCOCc1noc(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is BOOWGLLILQQAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-6-16-8-11-13-12(17-14-11)9-4-3-5-10(15)7-9/h3-5,7,15H,2,6,8H2,1H3.
What are the key properties of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 234.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 63844927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).