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

C3H4N2O2 — CID 19957979

IUPAC2-methyl-2H-1,3,4-oxadiazol-5-one
SMILESCC1N=NC(=O)O1
InChIInChI=1S/C3H4N2O2/c1-2-4-5-3(6)7-2/h2H,1H3
InChIKeyCKMNHAICUCVZMG-UHFFFAOYSA-N
MW100.08 g/mol
LogP0.93
Rot. Bonds

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

2-methyl-2H-1,3,4-oxadiazol-5-one (PubChem CID 19957979) has the molecular formula C3H4N2O2 and a molecular weight of 100.08 g/mol. Its IUPAC name is 2-methyl-2H-1,3,4-oxadiazol-5-one.

Molecular Properties

Compound Name2-methyl-2H-1,3,4-oxadiazol-5-one
PubChem CID19957979
Molecular FormulaC3H4N2O2
Molecular Weight100.08 g/mol
Exact Mass100.03
IUPAC Name2-methyl-2H-1,3,4-oxadiazol-5-one
SMILESCC1N=NC(=O)O1
InChIInChI=1S/C3H4N2O2/c1-2-4-5-3(6)7-2/h2H,1H3
InChIKeyCKMNHAICUCVZMG-UHFFFAOYSA-N
XLogP0.93
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl azidoformate
CID 11819065
2-ethyl-2H-1,3,4-oxadiazol-5-one
CID 21611555
ethyl N-ethyliminocarbamate
CID 57497848
Ethoxycarbonyliminoazanide
CID 91192111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2H-1,3,4-oxadiazol-5-one?
The IUPAC name of 2-methyl-2H-1,3,4-oxadiazol-5-one (CID 19957979) is 2-methyl-2H-1,3,4-oxadiazol-5-one.
What is the SMILES notation for 2-methyl-2H-1,3,4-oxadiazol-5-one?
The canonical SMILES for 2-methyl-2H-1,3,4-oxadiazol-5-one is CC1N=NC(=O)O1.
What is the InChIKey of 2-methyl-2H-1,3,4-oxadiazol-5-one?
The InChIKey is CKMNHAICUCVZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c1-2-4-5-3(6)7-2/h2H,1H3.
What are the key properties of 2-methyl-2H-1,3,4-oxadiazol-5-one?
2-methyl-2H-1,3,4-oxadiazol-5-one has a molecular weight of 100.08 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2H-1,3,4-oxadiazol-5-one is sourced from PubChem (CID 19957979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).