3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one

C12H12N2O4 — CID 106473984

IUPAC3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1ccoc1-c1noc(C2COCCC2=O)n1
InChIInChI=1S/C12H12N2O4/c1-7-2-5-17-10(7)11-13-12(18-14-11)8-6-16-4-3-9(8)15/h2,5,8H,3-4,6H2,1H3
InChIKeyDXVNPFZANSRVEK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.71
Rot. Bonds2

About 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one

3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 106473984) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID106473984
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESCc1ccoc1-c1noc(C2COCCC2=O)n1
InChIInChI=1S/C12H12N2O4/c1-7-2-5-17-10(7)11-13-12(18-14-11)8-6-16-4-3-9(8)15/h2,5,8H,3-4,6H2,1H3
InChIKeyDXVNPFZANSRVEK-UHFFFAOYSA-N
XLogP1.71
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 106473984) is 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one is Cc1ccoc1-c1noc(C2COCCC2=O)n1.
What is the InChIKey of 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is DXVNPFZANSRVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-2-5-17-10(7)11-13-12(18-14-11)8-6-16-4-3-9(8)15/h2,5,8H,3-4,6H2,1H3.
What are the key properties of 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 248.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 106473984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).