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

C18H16N4O2 — CID 3738250

IUPAC3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(CC)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIInChI=1S/C18H16N4O2/c1-3-13-18(11-21)15(22)24-16(2,23-13)14(17(18,9-19)10-20)12-7-5-4-6-8-12/h4-8,13-14,22H,3H2,1-2H3/b22-15-
InChIKeyNCFDOXWUWRWZFU-JCMHNJIXSA-N
MW320.35 g/mol
LogP2.85
Rot. Bonds2

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

3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (PubChem CID 3738250) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.

Molecular Properties

Compound Name3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
PubChem CID3738250
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(CC)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIInChI=1S/C18H16N4O2/c1-3-13-18(11-21)15(22)24-16(2,23-13)14(17(18,9-19)10-20)12-7-5-4-6-8-12/h4-8,13-14,22H,3H2,1-2H3/b22-15-
InChIKeyNCFDOXWUWRWZFU-JCMHNJIXSA-N
XLogP2.85
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.85
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-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The IUPAC name of 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile (CID 3738250) is 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile.
What is the SMILES notation for 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The canonical SMILES for 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is [H]/N=C1\OC2(C)OC(CC)C1(C#N)C(C#N)(C#N)C2c1ccccc1.
What is the InChIKey of 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
The InChIKey is NCFDOXWUWRWZFU-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-3-13-18(11-21)15(22)24-16(2,23-13)14(17(18,9-19)10-20)12-7-5-4-6-8-12/h4-8,13-14,22H,3H2,1-2H3/b22-15-.
What are the key properties of 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile?
3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile is sourced from PubChem (CID 3738250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).