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

C18H16N4O2 — CID 3391631

IUPAC3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(Cc3ccccc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H16N4O2/c1-12-16(2)23-14(8-13-6-4-3-5-7-13)17(9-19,10-20)18(12,11-21)15(22)24-16/h3-7,12,14,22H,8H2,1-2H3/b22-15-
InChIKeyXGFBPLQFISHPJD-JCMHNJIXSA-N
MW320.35 g/mol
LogP2.53
Rot. Bonds2

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

3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3391631) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3391631
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(Cc3ccccc3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C18H16N4O2/c1-12-16(2)23-14(8-13-6-4-3-5-7-13)17(9-19,10-20)18(12,11-21)15(22)24-16/h3-7,12,14,22H,8H2,1-2H3/b22-15-
InChIKeyXGFBPLQFISHPJD-JCMHNJIXSA-N
XLogP2.53
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 ≤ 52.53
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 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

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Related Compounds

(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
6-imino-1,8-dimethyl-3-octyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391507
3-(2-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392274
8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629935
8-benzyl-6-imino-1-methyl-3-(5-methylfuran-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630675
15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408373
8-benzyl-3-(4-tert-butylphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630277
(1S,3S,5S,8R)-6-imino-1-methyl-3,8-dipropyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124715294
(1R,3S,4S,7R)-3-butyl-5-imino-1,7-dimethyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131405
(1R,3S,5R,8R)-6-imino-1,8-dimethyl-3-pyridin-3-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 100879157
3-(2,3-dichlorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394520
(1R,3R,5R,8R)-3-(3-fluorophenyl)-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98066396

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3391631) is 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(Cc3ccccc3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is XGFBPLQFISHPJD-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12-16(2)23-14(8-13-6-4-3-5-7-13)17(9-19,10-20)18(12,11-21)15(22)24-16/h3-7,12,14,22H,8H2,1-2H3/b22-15-.
What are the key properties of 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3391631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).