3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one

C12H16N2O2 — CID 144865480

IUPAC3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@@H]2Cc1noc(=O)[nH]1
InChIInChI=1S/C12H16N2O2/c1-2-7-3-8-5-9(10(8)4-7)6-11-13-12(15)16-14-11/h4,8-10H,2-3,5-6H2,1H3,(H,13,14,15)/t8-,9-,10-/m1/s1
InChIKeyCUIAJPWELUEHNL-OPRDCNLKSA-N
MW220.27 g/mol
LogP1.90
Rot. Bonds3

About 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 144865480) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID144865480
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@@H]2Cc1noc(=O)[nH]1
InChIInChI=1S/C12H16N2O2/c1-2-7-3-8-5-9(10(8)4-7)6-11-13-12(15)16-14-11/h4,8-10H,2-3,5-6H2,1H3,(H,13,14,15)/t8-,9-,10-/m1/s1
InChIKeyCUIAJPWELUEHNL-OPRDCNLKSA-N
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 144865480) is 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCC1=C[C@@H]2[C@H](C1)C[C@@H]2Cc1noc(=O)[nH]1.
What is the InChIKey of 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CUIAJPWELUEHNL-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-7-3-8-5-9(10(8)4-7)6-11-13-12(15)16-14-11/h4,8-10H,2-3,5-6H2,1H3,(H,13,14,15)/t8-,9-,10-/m1/s1.
What are the key properties of 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 220.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 144865480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).