3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one

C7H12N2O2 — CID 155378122

IUPAC3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one
SMILESCCC(C)c1noc(=O)n1C
InChIInChI=1S/C7H12N2O2/c1-4-5(2)6-8-11-7(10)9(6)3/h5H,4H2,1-3H3
InChIKeyOYZORUGJYYQACU-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one

3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 155378122) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one
PubChem CID155378122
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one
SMILESCCC(C)c1noc(=O)n1C
InChIInChI=1S/C7H12N2O2/c1-4-5(2)6-8-11-7(10)9(6)3/h5H,4H2,1-3H3
InChIKeyOYZORUGJYYQACU-UHFFFAOYSA-N
XLogP0.89
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one (CID 155378122) is 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one is CCC(C)c1noc(=O)n1C.
What is the InChIKey of 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is OYZORUGJYYQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-4-5(2)6-8-11-7(10)9(6)3/h5H,4H2,1-3H3.
What are the key properties of 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one?
3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155378122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).