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

C19H16N4O2 — CID 4629935

IUPAC8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C=C)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1
InChIInChI=1S/C19H16N4O2/c1-3-15-18(10-20,11-21)19(12-22)14(9-13-7-5-4-6-8-13)17(2,24-15)25-16(19)23/h3-8,14-15,23H,1,9H2,2H3/b23-16-
InChIKeyKGLUDZFOKPXETD-KQWNVCNZSA-N
MW332.36 g/mol
LogP2.70
Rot. Bonds3

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

8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4629935) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4629935
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(C=C)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1
InChIInChI=1S/C19H16N4O2/c1-3-15-18(10-20,11-21)19(12-22)14(9-13-7-5-4-6-8-13)17(2,24-15)25-16(19)23/h3-8,14-15,23H,1,9H2,2H3/b23-16-
InChIKeyKGLUDZFOKPXETD-KQWNVCNZSA-N
XLogP2.70
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-3-(4-tert-butylphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630277
8-benzyl-6-imino-1-methyl-3-(5-methylfuran-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630675
8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630529
8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630268
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631
8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630402
(1R,4S,5S,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124716414
(1R,4S,5R,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131809
(1S,3S,5R,8S)-6-imino-1,8-dimethyl-3-phenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 132557782
(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 98396204
(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,5S,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 124767101

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4629935) is 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(C=C)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is KGLUDZFOKPXETD-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-3-15-18(10-20,11-21)19(12-22)14(9-13-7-5-4-6-8-13)17(2,24-15)25-16(19)23/h3-8,14-15,23H,1,9H2,2H3/b23-16-.
What are the key properties of 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 332.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4629935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).