5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile

C12H14N4O2 — CID 101144807

IUPAC5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
SMILESN#Cc1cc(CO/N=C2/CN3CCC2CC3)on1
InChIInChI=1S/C12H14N4O2/c13-6-10-5-11(18-14-10)8-17-15-12-7-16-3-1-9(12)2-4-16/h5,9H,1-4,7-8H2/b15-12-
InChIKeyBRSYXCLITOMVBD-QINSGFPZSA-N
MW246.27 g/mol
LogP1.14
Rot. Bonds3

About 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile

5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile (PubChem CID 101144807) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
PubChem CID101144807
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
SMILESN#Cc1cc(CO/N=C2/CN3CCC2CC3)on1
InChIInChI=1S/C12H14N4O2/c13-6-10-5-11(18-14-10)8-17-15-12-7-16-3-1-9(12)2-4-16/h5,9H,1-4,7-8H2/b15-12-
InChIKeyBRSYXCLITOMVBD-QINSGFPZSA-N
XLogP1.14
TPSA74.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(Z)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride
CID 49796399
5-[[(Z)-1-azabicyclo[2.2.1]heptan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride
CID 49796403
5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylmethylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride
CID 49796412
5-[[(E)-1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride
CID 49796407
5-[[(Z)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
CID 44328695
5-[[(Z)-1-azabicyclo[2.2.1]heptan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
CID 44328747
5-[[(E)-1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
CID 44328815
5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylmethylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile
CID 44328836
5-[(1-Azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
CID 74996598
5-[(1-Azabicyclo[2.2.1]heptan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
CID 74996624
5-[(1-Azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
CID 74996652
5-[(1-Azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
CID 74996667

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile (CID 101144807) is 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile is N#Cc1cc(CO/N=C2/CN3CCC2CC3)on1.
What is the InChIKey of 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile?
The InChIKey is BRSYXCLITOMVBD-QINSGFPZSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-6-10-5-11(18-14-10)8-17-15-12-7-16-3-1-9(12)2-4-16/h5,9H,1-4,7-8H2/b15-12-.
What are the key properties of 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile?
5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]oxymethyl]-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 101144807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).