3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

C12H10N4O — CID 3464298

IUPAC3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESN#CC12C(=O)N=C(N)C1(C#N)C1C=CC2CC1
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
LogP0.50
Rot. Bonds

About 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (PubChem CID 3464298) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
PubChem CID3464298
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESN#CC12C(=O)N=C(N)C1(C#N)C1C=CC2CC1
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
XLogP0.50
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The IUPAC name of 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (CID 3464298) is 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.
What is the SMILES notation for 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The canonical SMILES for 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is N#CC12C(=O)N=C(N)C1(C#N)C1C=CC2CC1.
What is the InChIKey of 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-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-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile has a molecular weight of 226.24 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is sourced from PubChem (CID 3464298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).