1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile

C13H19N3O2 — CID 114239126

IUPAC1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
SMILESN#CC1(N2CCOCC2)CC(=O)N2CCCCC21
InChIInChI=1S/C13H19N3O2/c14-10-13(15-5-7-18-8-6-15)9-12(17)16-4-2-1-3-11(13)16/h11H,1-9H2
InChIKeyKMOJPSBTCHQMIX-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.37
Rot. Bonds1

About 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile

1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile (PubChem CID 114239126) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
PubChem CID114239126
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
SMILESN#CC1(N2CCOCC2)CC(=O)N2CCCCC21
InChIInChI=1S/C13H19N3O2/c14-10-13(15-5-7-18-8-6-15)9-12(17)16-4-2-1-3-11(13)16/h11H,1-9H2
InChIKeyKMOJPSBTCHQMIX-UHFFFAOYSA-N
XLogP0.37
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
CID 114238992
2-fluoro-1-morpholin-4-ylcyclohexane-1-carbonitrile
CID 75229714
1-(cyclopentylamino)-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1-carbonitrile
CID 114239000
3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
CID 114239004
1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide
CID 659955
(1R,8aS)-1-hydroxy-1-phenyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
CID 125489087
1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 40921499
3,4-dimethyl-1-morpholin-4-ylcyclohex-3-ene-1-carbonitrile
CID 13444051
3-cyclopropyl-1-morpholin-4-ylcyclohexane-1-carbonitrile
CID 64624261
2'-amino-1'-ethylspiro[2,5,6,7,8,8a-hexahydroindolizine-1,5'-4H-imidazole]-3-one
CID 114239234
2-morpholin-4-ylcyclohexane-1-carbonitrile
CID 43291520

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The IUPAC name of 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile (CID 114239126) is 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile.
What is the SMILES notation for 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The canonical SMILES for 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile is N#CC1(N2CCOCC2)CC(=O)N2CCCCC21.
What is the InChIKey of 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The InChIKey is KMOJPSBTCHQMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-10-13(15-5-7-18-8-6-15)9-12(17)16-4-2-1-3-11(13)16/h11H,1-9H2.
What are the key properties of 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile is sourced from PubChem (CID 114239126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).