3-methyl-4H-1,2,4-oxadiazol-5-one

C3H4N2O2 — CID 135546352

IUPAC3-methyl-4H-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)[nH]1
InChIInChI=1S/C3H4N2O2/c1-2-4-3(6)7-5-2/h1H3,(H,4,5,6)
InChIKeyRKRLQDJTVWZXMM-UHFFFAOYSA-N
MW100.08 g/mol
LogP-0.33
Rot. Bonds

About 3-methyl-4H-1,2,4-oxadiazol-5-one

3-methyl-4H-1,2,4-oxadiazol-5-one (PubChem CID 135546352) has the molecular formula C3H4N2O2 and a molecular weight of 100.08 g/mol. Its IUPAC name is 3-methyl-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-methyl-4H-1,2,4-oxadiazol-5-one
PubChem CID135546352
Molecular FormulaC3H4N2O2
Molecular Weight100.08 g/mol
Exact Mass100.03
IUPAC Name3-methyl-4H-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)[nH]1
InChIInChI=1S/C3H4N2O2/c1-2-4-3(6)7-5-2/h1H3,(H,4,5,6)
InChIKeyRKRLQDJTVWZXMM-UHFFFAOYSA-N
XLogP-0.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-methyl-4H-1,2,4-oxadiazol-5-one (CID 135546352) is 3-methyl-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-methyl-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-methyl-4H-1,2,4-oxadiazol-5-one is Cc1noc(=O)[nH]1.
What is the InChIKey of 3-methyl-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RKRLQDJTVWZXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c1-2-4-3(6)7-5-2/h1H3,(H,4,5,6).
What are the key properties of 3-methyl-4H-1,2,4-oxadiazol-5-one?
3-methyl-4H-1,2,4-oxadiazol-5-one has a molecular weight of 100.08 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135546352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).