4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol

C13H14N2O3 — CID 136678833

IUPAC4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2nc([C@@H]3CCOC3)no2)c1
InChIInChI=1S/C13H14N2O3/c1-8-2-3-11(16)10(6-8)13-14-12(15-18-13)9-4-5-17-7-9/h2-3,6,9,16H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyUIRNPIIUBUQXAA-SECBINFHSA-N
MW246.27 g/mol
LogP2.25
Rot. Bonds2

About 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol

4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136678833) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136678833
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2nc([C@@H]3CCOC3)no2)c1
InChIInChI=1S/C13H14N2O3/c1-8-2-3-11(16)10(6-8)13-14-12(15-18-13)9-4-5-17-7-9/h2-3,6,9,16H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyUIRNPIIUBUQXAA-SECBINFHSA-N
XLogP2.25
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol (CID 136678833) is 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol is Cc1ccc(O)c(-c2nc([C@@H]3CCOC3)no2)c1.
What is the InChIKey of 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is UIRNPIIUBUQXAA-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-2-3-11(16)10(6-8)13-14-12(15-18-13)9-4-5-17-7-9/h2-3,6,9,16H,4-5,7H2,1H3/t9-/m1/s1.
What are the key properties of 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol?
4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 246.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136678833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).