2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C12H16N4O2 — CID 2827341

About 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 2827341) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 2827341
• Molecular Formula: C12H16N4O2
• Molecular Weight: 248.29 g/mol
• Exact Mass: 248.13
• IUPAC Name: 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCC1(C)C2(C#N)C(N)=NC(OC)(OC)C12C#N
• InChI: InChI=1S/C12H16N4O2/c1-5-9(2)10(6-13)8(15)16-12(17-3,18-4)11(9,10)7-14/h5H2,1-4H3,(H2,15,16)
• InChIKey: WCKQQLMOCYKKAO-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 104.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.29
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 2827341) is 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCC1(C)C2(C#N)C(N)=NC(OC)(OC)C12C#N.

What is the InChIKey of 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The InChIKey is WCKQQLMOCYKKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-5-9(2)10(6-13)8(15)16-12(17-3,18-4)11(9,10)7-14/h5H2,1-4H3,(H2,15,16).

What are the key properties of 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 248.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-ethyl-4,4-dimethoxy-6-methyl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 2827341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).