5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one

C10H10N2O3 — CID 162689886

IUPAC5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one
SMILESCC1(c2cccc(CO)c2)ON=NC1=O
InChIInChI=1S/C10H10N2O3/c1-10(9(14)11-12-15-10)8-4-2-3-7(5-8)6-13/h2-5,13H,6H2,1H3
InChIKeyRPNYPCKFZAERTE-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.32
Rot. Bonds2

About 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one

5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one (PubChem CID 162689886) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one
PubChem CID162689886
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one
SMILESCC1(c2cccc(CO)c2)ON=NC1=O
InChIInChI=1S/C10H10N2O3/c1-10(9(14)11-12-15-10)8-4-2-3-7(5-8)6-13/h2-5,13H,6H2,1H3
InChIKeyRPNYPCKFZAERTE-UHFFFAOYSA-N
XLogP1.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 5-(3-ethylphenyl)-5-methyl-4-oxooxolane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one (CID 162689886) is 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one is CC1(c2cccc(CO)c2)ON=NC1=O.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one?
The InChIKey is RPNYPCKFZAERTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-10(9(14)11-12-15-10)8-4-2-3-7(5-8)6-13/h2-5,13H,6H2,1H3.
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one?
5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one has a molecular weight of 206.20 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-5-methyloxadiazol-4-one is sourced from PubChem (CID 162689886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).