3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

C17H14N4O2 — CID 3768655

IUPAC3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIInChI=1S/C17H14N4O2/c1-11-17(10-20)14(21)23-15(2,22-11)13(16(17,8-18)9-19)12-6-4-3-5-7-12/h3-7,11,13,21H,1-2H3/b21-14-
InChIKeyZGSIUXJGHMMDAO-STZFKDTASA-N
MW306.32 g/mol
LogP2.46
Rot. Bonds1

About 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile

3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 3768655) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID3768655
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIInChI=1S/C17H14N4O2/c1-11-17(10-20)14(21)23-15(2,22-11)13(16(17,8-18)9-19)12-6-4-3-5-7-12/h3-7,11,13,21H,1-2H3/b21-14-
InChIKeyZGSIUXJGHMMDAO-STZFKDTASA-N
XLogP2.46
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 3768655) is 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\OC2(C)OC(C)C1(C#N)C(C#N)(C#N)C2c1ccccc1.
What is the InChIKey of 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is ZGSIUXJGHMMDAO-STZFKDTASA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-17(10-20)14(21)23-15(2,22-11)13(16(17,8-18)9-19)12-6-4-3-5-7-12/h3-7,11,13,21H,1-2H3/b21-14-.
What are the key properties of 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 306.32 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1,5-dimethyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 3768655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).