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

C13H16N4O2 — CID 74996667

IUPAC5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
SMILESN#Cc1cc(CON=CC2CN3CCC2CC3)on1
InChIInChI=1S/C13H16N4O2/c14-6-12-5-13(19-16-12)9-18-15-7-11-8-17-3-1-10(11)2-4-17/h5,7,10-11H,1-4,8-9H2
InChIKeyMPBOWNWMDFRKKV-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.39
Rot. Bonds4

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

5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile (PubChem CID 74996667) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
PubChem CID74996667
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
SMILESN#Cc1cc(CON=CC2CN3CCC2CC3)on1
InChIInChI=1S/C13H16N4O2/c14-6-12-5-13(19-16-12)9-18-15-7-11-8-17-3-1-10(11)2-4-17/h5,7,10-11H,1-4,8-9H2
InChIKeyMPBOWNWMDFRKKV-UHFFFAOYSA-N
XLogP1.39
TPSA74.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.39
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-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile (CID 74996667) is 5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile is N#Cc1cc(CON=CC2CN3CCC2CC3)on1.
What is the InChIKey of 5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
The InChIKey is MPBOWNWMDFRKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-6-12-5-13(19-16-12)9-18-15-7-11-8-17-3-1-10(11)2-4-17/h5,7,10-11H,1-4,8-9H2.
What are the key properties of 5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
5-[(1-azabicyclo[2.2.2]octan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.39, 4 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-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 74996667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).