3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile

C12H10N4O — CID 171129470

IUPAC3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile
SMILES[H]/N=C1\NC(=O)C2(C#N)C3C=CC(CC3)C12C#N
InChIInChI=1S/C12H10N4O/c13-5-11-7-1-3-8(4-2-7)12(11,6-14)10(17)16-9(11)15/h1,3,7-8H,2,4H2,(H2,15,16,17)
InChIKeyFVTQZXNSAZZPOO-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.71
Rot. Bonds

About 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile

3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile (PubChem CID 171129470) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile.

Molecular Properties

Compound Name3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile
PubChem CID171129470
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile
SMILES[H]/N=C1\NC(=O)C2(C#N)C3C=CC(CC3)C12C#N
InChIInChI=1S/C12H10N4O/c13-5-11-7-1-3-8(4-2-7)12(11,6-14)10(17)16-9(11)15/h1,3,7-8H,2,4H2,(H2,15,16,17)
InChIKeyFVTQZXNSAZZPOO-UHFFFAOYSA-N
XLogP0.71
TPSA100.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile?
The IUPAC name of 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile (CID 171129470) is 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile.
What is the SMILES notation for 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile?
The canonical SMILES for 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile is [H]/N=C1\NC(=O)C2(C#N)C3C=CC(CC3)C12C#N.
What is the InChIKey of 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile?
The InChIKey is FVTQZXNSAZZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-5-11-7-1-3-8(4-2-7)12(11,6-14)10(17)16-9(11)15/h1,3,7-8H,2,4H2,(H2,15,16,17).
What are the key properties of 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile?
3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile has a molecular weight of 226.24 g/mol, XLogP of 0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-oxo-4-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarbonitrile is sourced from PubChem (CID 171129470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).