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

C12H14N2O4 — CID 136927502

IUPAC2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCOC(C)(C)c1noc(-c2c(O)cccc2O)n1
InChIInChI=1S/C12H14N2O4/c1-12(2,17-3)11-13-10(18-14-11)9-7(15)5-4-6-8(9)16/h4-6,15-16H,1-3H3
InChIKeyPYCFLLSGGOHIBH-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.03
Rot. Bonds3

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

2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 136927502) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID136927502
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCOC(C)(C)c1noc(-c2c(O)cccc2O)n1
InChIInChI=1S/C12H14N2O4/c1-12(2,17-3)11-13-10(18-14-11)9-7(15)5-4-6-8(9)16/h4-6,15-16H,1-3H3
InChIKeyPYCFLLSGGOHIBH-UHFFFAOYSA-N
XLogP2.03
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809814
2-fluoro-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525614
2-(3-methyl-1,2,4-oxadiazol-5-yl)benzene-1,3-diol
CID 136813400
5-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683234
3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928508
2-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813576
[2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-3-yl]methanol
CID 146105450
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017694
3-(2-methoxypropan-2-yl)-5-[(5R)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,2,4-oxadiazole
CID 95972496
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813550
2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79201847
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813443

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 136927502) is 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is COC(C)(C)c1noc(-c2c(O)cccc2O)n1.
What is the InChIKey of 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is PYCFLLSGGOHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2,17-3)11-13-10(18-14-11)9-7(15)5-4-6-8(9)16/h4-6,15-16H,1-3H3.
What are the key properties of 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 250.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136927502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).