(1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

C12H10N4O — CID 11879314

IUPAC(1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESN#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@H]1C=C[C@@H]2CC1
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)/t7-,8+,11+,12+/m1/s1
InChIKeyFVTQZXNSAZZPOO-ULCXWNMLSA-N
MW226.24 g/mol
LogP0.50
Rot. Bonds

About (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

(1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (PubChem CID 11879314) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
PubChem CID11879314
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name(1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESN#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@H]1C=C[C@@H]2CC1
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)/t7-,8+,11+,12+/m1/s1
InChIKeyFVTQZXNSAZZPOO-ULCXWNMLSA-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'}

Analyze (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile 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 (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The IUPAC name of (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (CID 11879314) is (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.
What is the SMILES notation for (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The canonical SMILES for (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is N#C[C@]12C(N)=NC(=O)[C@]1(C#N)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The InChIKey is FVTQZXNSAZZPOO-ULCXWNMLSA-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)/t7-,8+,11+,12+/m1/s1.
What are the key properties of (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
(1S,2R,6R,7R)-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 (1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is sourced from PubChem (CID 11879314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).