5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one

C12H14N2O4 — CID 138052243

IUPAC5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one
SMILESCOC/C(C)=C/Cn1nc(-c2ccco2)oc1=O
InChIInChI=1S/C12H14N2O4/c1-9(8-16-2)5-6-14-12(15)18-11(13-14)10-4-3-7-17-10/h3-5,7H,6,8H2,1-2H3/b9-5+
InChIKeyBHOUIBRPUQQQGV-WEVVVXLNSA-N
MW250.25 g/mol
LogP1.69
Rot. Bonds5

About 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one

5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one (PubChem CID 138052243) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one
PubChem CID138052243
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one
SMILESCOC/C(C)=C/Cn1nc(-c2ccco2)oc1=O
InChIInChI=1S/C12H14N2O4/c1-9(8-16-2)5-6-14-12(15)18-11(13-14)10-4-3-7-17-10/h3-5,7H,6,8H2,1-2H3/b9-5+
InChIKeyBHOUIBRPUQQQGV-WEVVVXLNSA-N
XLogP1.69
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one (CID 138052243) is 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one is COC/C(C)=C/Cn1nc(-c2ccco2)oc1=O.
What is the InChIKey of 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one?
The InChIKey is BHOUIBRPUQQQGV-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-9(8-16-2)5-6-14-12(15)18-11(13-14)10-4-3-7-17-10/h3-5,7H,6,8H2,1-2H3/b9-5+.
What are the key properties of 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one?
5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[(E)-4-methoxy-3-methylbut-2-enyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 138052243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).