6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

C15H11N3O4 — CID 5304675

IUPAC6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCOc1ccc(C2C3(C#N)C(=O)NC(=O)C23C#N)cc1OC
InChIInChI=1S/C15H11N3O4/c1-21-9-4-3-8(5-10(9)22-2)11-14(6-16)12(19)18-13(20)15(11,14)7-17/h3-5,11H,1-2H3,(H,18,19,20)
InChIKeyORGUJBMWJOLBHO-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.48
Rot. Bonds3

About 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 5304675) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID5304675
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCOc1ccc(C2C3(C#N)C(=O)NC(=O)C23C#N)cc1OC
InChIInChI=1S/C15H11N3O4/c1-21-9-4-3-8(5-10(9)22-2)11-14(6-16)12(19)18-13(20)15(11,14)7-17/h3-5,11H,1-2H3,(H,18,19,20)
InChIKeyORGUJBMWJOLBHO-UHFFFAOYSA-N
XLogP0.48
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-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 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 5304675) is 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is COc1ccc(C2C3(C#N)C(=O)NC(=O)C23C#N)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is ORGUJBMWJOLBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-21-9-4-3-8(5-10(9)22-2)11-14(6-16)12(19)18-13(20)15(11,14)7-17/h3-5,11H,1-2H3,(H,18,19,20).
What are the key properties of 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 297.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 5304675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).