3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C14H16N2O4 — CID 136928505

IUPAC3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOC(c1noc(-c2cccc(O)c2O)n1)C1CC1
InChIInChI=1S/C14H16N2O4/c1-2-19-12(8-6-7-8)13-15-14(20-16-13)9-4-3-5-10(17)11(9)18/h3-5,8,12,17-18H,2,6-7H2,1H3
InChIKeyHKHVQIBIBVVNKY-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.64
Rot. Bonds5

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

3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136928505) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136928505
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCOC(c1noc(-c2cccc(O)c2O)n1)C1CC1
InChIInChI=1S/C14H16N2O4/c1-2-19-12(8-6-7-8)13-15-14(20-16-13)9-4-3-5-10(17)11(9)18/h3-5,8,12,17-18H,2,6-7H2,1H3
InChIKeyHKHVQIBIBVVNKY-UHFFFAOYSA-N
XLogP2.64
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.64
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

3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 116733875
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703677
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703741
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813550
[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 116733877
4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116733881
3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136983498
3-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928462
3-[cyclopentyl(ethoxy)methyl]-5-phthalazin-1-yl-1,2,4-oxadiazole
CID 136570260
1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 116703773
3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928508

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136928505) is 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CCOC(c1noc(-c2cccc(O)c2O)n1)C1CC1.
What is the InChIKey of 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is HKHVQIBIBVVNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-19-12(8-6-7-8)13-15-14(20-16-13)9-4-3-5-10(17)11(9)18/h3-5,8,12,17-18H,2,6-7H2,1H3.
What are the key properties of 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 276.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136928505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).