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

C12H15ClN4O2 — CID 75296044

IUPAC5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(CON=C2CN3CCC2CC3)on1
InChIInChI=1S/C12H14N4O2.ClH/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;1H
InChIKeySMUWEVUFJWUEAY-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.57
Rot. Bonds3

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

5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride (PubChem CID 75296044) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride
PubChem CID75296044
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(CON=C2CN3CCC2CC3)on1
InChIInChI=1S/C12H14N4O2.ClH/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;1H
InChIKeySMUWEVUFJWUEAY-UHFFFAOYSA-N
XLogP1.57
TPSA74.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride?
The IUPAC name of 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride (CID 75296044) is 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride?
The canonical SMILES for 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride is Cl.N#Cc1cc(CON=C2CN3CCC2CC3)on1.
What is the InChIKey of 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride?
The InChIKey is SMUWEVUFJWUEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2.ClH/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;1H.
What are the key properties of 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride?
5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride has a molecular weight of 282.73 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-azabicyclo[2.2.2]octan-3-ylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 75296044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).