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

C13H16N2O4 — CID 136928508

IUPAC3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOC(C)(C)c1noc(-c2cccc(O)c2O)n1
InChIInChI=1S/C13H16N2O4/c1-4-18-13(2,3)12-14-11(19-15-12)8-6-5-7-9(16)10(8)17/h5-7,16-17H,4H2,1-3H3
InChIKeyLJZJIVKKZHXNOU-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.42
Rot. Bonds4

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

3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928508) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928508
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOC(C)(C)c1noc(-c2cccc(O)c2O)n1
InChIInChI=1S/C13H16N2O4/c1-4-18-13(2,3)12-14-11(19-15-12)8-6-5-7-9(16)10(8)17/h5-7,16-17H,4H2,1-3H3
InChIKeyLJZJIVKKZHXNOU-UHFFFAOYSA-N
XLogP2.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.42
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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Related Compounds

2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136965333
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751304
2-amino-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872362
3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136983498
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116705027
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704550
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017694
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886118
2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136927502
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928505
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704510

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928508) is 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CCOC(C)(C)c1noc(-c2cccc(O)c2O)n1.
What is the InChIKey of 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is LJZJIVKKZHXNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-18-13(2,3)12-14-11(19-15-12)8-6-5-7-9(16)10(8)17/h5-7,16-17H,4H2,1-3H3.
What are the key properties of 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 264.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).