8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C23H18N4O2 — CID 4628846

IUPAC8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C23H18N4O2/c1-2-18-22(15-26)20(27)29-23(18,17-11-7-4-8-12-17)28-19(21(22,13-24)14-25)16-9-5-3-6-10-16/h3-12,18-19,27H,2H2,1H3/b27-20-
InChIKeyLFOORWBKNYIEPH-OOAXWGSJSA-N
MW382.42 g/mol
LogP4.19
Rot. Bonds3

About 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4628846) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4628846
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3ccccc3)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C23H18N4O2/c1-2-18-22(15-26)20(27)29-23(18,17-11-7-4-8-12-17)28-19(21(22,13-24)14-25)16-9-5-3-6-10-16/h3-12,18-19,27H,2H2,1H3/b27-20-
InChIKeyLFOORWBKNYIEPH-OOAXWGSJSA-N
XLogP4.19
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.19
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 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4628846) is 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccccc3)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is LFOORWBKNYIEPH-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-2-18-22(15-26)20(27)29-23(18,17-11-7-4-8-12-17)28-19(21(22,13-24)14-25)16-9-5-3-6-10-16/h3-12,18-19,27H,2H2,1H3/b27-20-.
What are the key properties of 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 382.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-imino-1,3-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).