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

C18H16N4O2 — CID 3833263

IUPAC1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H16N4O2/c1-3-18-12(2)17(11-21,15(22)24-18)16(9-19,10-20)14(23-18)13-7-5-4-6-8-13/h4-8,12,14,22H,3H2,1-2H3/b22-15-
InChIKeyDGIUXQKRNRYSEY-JCMHNJIXSA-N
MW320.35 g/mol
LogP3.05
Rot. Bonds2

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

1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3833263) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3833263
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H16N4O2/c1-3-18-12(2)17(11-21,15(22)24-18)16(9-19,10-20)14(23-18)13-7-5-4-6-8-13/h4-8,12,14,22H,3H2,1-2H3/b22-15-
InChIKeyDGIUXQKRNRYSEY-JCMHNJIXSA-N
XLogP3.05
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 ≤ 53.05
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 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3833263) is 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(CC)OC(c3ccccc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is DGIUXQKRNRYSEY-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-3-18-12(2)17(11-21,15(22)24-18)16(9-19,10-20)14(23-18)13-7-5-4-6-8-13/h4-8,12,14,22H,3H2,1-2H3/b22-15-.
What are the key properties of 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 320.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-imino-8-methyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3833263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).