N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide

C8H11N3O2 — CID 78997568

IUPACN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
SMILESCC=CC(=O)NCc1nc(C)no1
InChIInChI=1S/C8H11N3O2/c1-3-4-7(12)9-5-8-10-6(2)11-13-8/h3-4H,5H2,1-2H3,(H,9,12)
InChIKeyDAEAALFYRJOFJO-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.57
Rot. Bonds3

About N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide (PubChem CID 78997568) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide.

Molecular Properties

Compound NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
PubChem CID78997568
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
SMILESCC=CC(=O)NCc1nc(C)no1
InChIInChI=1S/C8H11N3O2/c1-3-4-7(12)9-5-8-10-6(2)11-13-8/h3-4H,5H2,1-2H3,(H,9,12)
InChIKeyDAEAALFYRJOFJO-UHFFFAOYSA-N
XLogP0.57
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
The IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide (CID 78997568) is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide.
What is the SMILES notation for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
The canonical SMILES for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide is CC=CC(=O)NCc1nc(C)no1.
What is the InChIKey of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
The InChIKey is DAEAALFYRJOFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-3-4-7(12)9-5-8-10-6(2)11-13-8/h3-4H,5H2,1-2H3,(H,9,12).
What are the key properties of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide has a molecular weight of 181.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide is sourced from PubChem (CID 78997568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).