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

C13H15N3O4 — CID 136888894

IUPAC4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCNC1COCC1c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C13H15N3O4/c1-14-9-6-19-5-8(9)13-15-12(16-20-13)7-2-3-10(17)11(18)4-7/h2-4,8-9,14,17-18H,5-6H2,1H3
InChIKeyYSWNYNGYCPOSGJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.85
Rot. Bonds3

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

4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136888894) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136888894
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCNC1COCC1c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C13H15N3O4/c1-14-9-6-19-5-8(9)13-15-12(16-20-13)7-2-3-10(17)11(18)4-7/h2-4,8-9,14,17-18H,5-6H2,1H3
InChIKeyYSWNYNGYCPOSGJ-UHFFFAOYSA-N
XLogP0.85
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
CID 66238041
N-methyl-4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 104788882
4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
CID 81273066
N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)oxan-4-amine
CID 106474300
N-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66238055
4-[5-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888793
4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888941
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propyloxolan-3-amine
CID 66251331
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-propyloxolan-3-amine
CID 66254034
4-[5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888982
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474069
N-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66264900

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136888894) is 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is CNC1COCC1c1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is YSWNYNGYCPOSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-14-9-6-19-5-8(9)13-15-12(16-20-13)7-2-3-10(17)11(18)4-7/h2-4,8-9,14,17-18H,5-6H2,1H3.
What are the key properties of 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 277.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(methylamino)oxolan-3-yl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136888894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).