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

C13H14N4O2 — CID 3395382

IUPAC1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(C)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C13H14N4O2/c1-4-13-8(2)12(7-16,10(17)19-13)11(5-14,6-15)9(3)18-13/h8-9,17H,4H2,1-3H3/b17-10-
InChIKeyUAJGMKCABLVVKK-YVLHZVERSA-N
MW258.28 g/mol
LogP1.70
Rot. Bonds1

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

1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3395382) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3395382
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(CC)OC(C)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C13H14N4O2/c1-4-13-8(2)12(7-16,10(17)19-13)11(5-14,6-15)9(3)18-13/h8-9,17H,4H2,1-3H3/b17-10-
InChIKeyUAJGMKCABLVVKK-YVLHZVERSA-N
XLogP1.70
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.70
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'}

Analyze 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

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Related Compounds

(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98350017
(1R,3S,5S,8R)-3-(4-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124836388
1-ethyl-6-imino-8-methyl-3-(3-methylthiophen-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3399762
(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98159255
(1S,3S,5R,8R)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 6580143
3-(2-bromophenyl)-1-ethyl-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3396919
(1S,3R,5S,8S)-1-ethyl-6-imino-3-(4-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 50935516
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98349631
(1R,3R,5S,8S)-1-ethyl-6-imino-8-methyl-3-(4-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 99639319
1-ethyl-6-imino-8-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3397629
6-imino-1,8-dimethyl-3-octyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391507
(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131405

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3395382) is 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(CC)OC(C)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is UAJGMKCABLVVKK-YVLHZVERSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-4-13-8(2)12(7-16,10(17)19-13)11(5-14,6-15)9(3)18-13/h8-9,17H,4H2,1-3H3/b17-10-.
What are the key properties of 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-imino-3,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3395382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).