1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone

C12H16N2O2 — CID 71861401

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone
SMILESO=C(c1ccon1)N1CC2CCCCC2C1
InChIInChI=1S/C12H16N2O2/c15-12(11-5-6-16-13-11)14-7-9-3-1-2-4-10(9)8-14/h5-6,9-10H,1-4,7-8H2
InChIKeyKDLABIXQMNWXMB-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.94
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone (PubChem CID 71861401) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone
PubChem CID71861401
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone
SMILESO=C(c1ccon1)N1CC2CCCCC2C1
InChIInChI=1S/C12H16N2O2/c15-12(11-5-6-16-13-11)14-7-9-3-1-2-4-10(9)8-14/h5-6,9-10H,1-4,7-8H2
InChIKeyKDLABIXQMNWXMB-UHFFFAOYSA-N
XLogP1.94
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone (CID 71861401) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone is O=C(c1ccon1)N1CC2CCCCC2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone?
The InChIKey is KDLABIXQMNWXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(11-5-6-16-13-11)14-7-9-3-1-2-4-10(9)8-14/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone has a molecular weight of 220.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 71861401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).