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

C10H10N2O4 — CID 136889543

IUPAC4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC(O)c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C10H10N2O4/c1-5(13)10-11-9(12-16-10)6-2-3-7(14)8(15)4-6/h2-5,13-15H,1H3
InChIKeySCTRYZAQOKBMPH-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.20
Rot. Bonds2

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

4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136889543) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136889543
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESCC(O)c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C10H10N2O4/c1-5(13)10-11-9(12-16-10)6-2-3-7(14)8(15)4-6/h2-5,13-15H,1H3
InChIKeySCTRYZAQOKBMPH-UHFFFAOYSA-N
XLogP1.20
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.20
H-Bond Donors ≤ 53
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

(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol
CID 66264576
(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66262874
4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938627
4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888836
1-(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 63349181
1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349567
(1S)-1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263724
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
1-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 106850000
4-[5-[(1R)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136969288

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136889543) is 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is CC(O)c1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is SCTRYZAQOKBMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-5(13)10-11-9(12-16-10)6-2-3-7(14)8(15)4-6/h2-5,13-15H,1H3.
What are the key properties of 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 222.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136889543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).