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

C13H14N2O4 — CID 136813550

IUPAC2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCOC(c1noc(-c2c(O)cccc2O)n1)C1CC1
InChIInChI=1S/C13H14N2O4/c1-18-11(7-5-6-7)12-14-13(19-15-12)10-8(16)3-2-4-9(10)17/h2-4,7,11,16-17H,5-6H2,1H3
InChIKeyDEWPCBOOTXPDLX-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.25
Rot. Bonds4

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

2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 136813550) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID136813550
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCOC(c1noc(-c2c(O)cccc2O)n1)C1CC1
InChIInChI=1S/C13H14N2O4/c1-18-11(7-5-6-7)12-14-13(19-15-12)10-8(16)3-2-4-9(10)17/h2-4,7,11,16-17H,5-6H2,1H3
InChIKeyDEWPCBOOTXPDLX-UHFFFAOYSA-N
XLogP2.25
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 136813550) is 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is COC(c1noc(-c2c(O)cccc2O)n1)C1CC1.
What is the InChIKey of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is DEWPCBOOTXPDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-11(7-5-6-7)12-14-13(19-15-12)10-8(16)3-2-4-9(10)17/h2-4,7,11,16-17H,5-6H2,1H3.
What are the key properties of 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 262.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136813550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).