5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile

C12H14N4O2 — CID 74996652

IUPAC5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
SMILESN#Cc1cc(CON=CC2CN3CCC2C3)on1
InChIInChI=1S/C12H14N4O2/c13-4-11-3-12(18-15-11)8-17-14-5-10-7-16-2-1-9(10)6-16/h3,5,9-10H,1-2,6-8H2
InChIKeyVFOHWWHCGBVVNY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.00
Rot. Bonds4

About 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile

5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile (PubChem CID 74996652) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
PubChem CID74996652
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile
SMILESN#Cc1cc(CON=CC2CN3CCC2C3)on1
InChIInChI=1S/C12H14N4O2/c13-4-11-3-12(18-15-11)8-17-14-5-10-7-16-2-1-9(10)6-16/h3,5,9-10H,1-2,6-8H2
InChIKeyVFOHWWHCGBVVNY-UHFFFAOYSA-N
XLogP1.00
TPSA74.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.00
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'}

Analyze 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile (CID 74996652) is 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile is N#Cc1cc(CON=CC2CN3CCC2C3)on1.
What is the InChIKey of 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
The InChIKey is VFOHWWHCGBVVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-4-11-3-12(18-15-11)8-17-14-5-10-7-16-2-1-9(10)6-16/h3,5,9-10H,1-2,6-8H2.
What are the key properties of 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile?
5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-azabicyclo[2.2.1]heptan-3-ylmethylideneamino)oxymethyl]-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 74996652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).