(1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C18H20N4O2 — CID 124775222

IUPAC(1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](/C(C)=C/CC)O3
InChIInChI=1S/C18H20N4O2/c1-3-6-12(2)14-17(11-21)15(22)24-18(23-14)8-5-4-7-13(18)16(17,9-19)10-20/h6,13-14,22H,3-5,7-8H2,1-2H3/b12-6+,22-15-/t13-,14-,17+,18+/m0/s1
InChIKeyZGELXJGFVSYQGG-WZULKNRHSA-N
MW324.38 g/mol
LogP3.18
Rot. Bonds2

About (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 124775222) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID124775222
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](/C(C)=C/CC)O3
InChIInChI=1S/C18H20N4O2/c1-3-6-12(2)14-17(11-21)15(22)24-18(23-14)8-5-4-7-13(18)16(17,9-19)10-20/h6,13-14,22H,3-5,7-8H2,1-2H3/b12-6+,22-15-/t13-,14-,17+,18+/m0/s1
InChIKeyZGELXJGFVSYQGG-WZULKNRHSA-N
XLogP3.18
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.18
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

(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
(1R,6R,8S,12S)-9-imino-12-[(E)-prop-1-enyl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99639399
(1R,6S,8S,12S)-9-imino-12-[(Z)-prop-1-enyl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124865405
(1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99643612
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404331
(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 7107124
(1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 98657038
(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 98396204
12-imino-9-octyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387530
10-ethenyl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400625
18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408306

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 124775222) is (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is [H]/N=C1\O[C@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](/C(C)=C/CC)O3.
What is the InChIKey of (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is ZGELXJGFVSYQGG-WZULKNRHSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-6-12(2)14-17(11-21)15(22)24-18(23-14)8-5-4-7-13(18)16(17,9-19)10-20/h6,13-14,22H,3-5,7-8H2,1-2H3/b12-6+,22-15-/t13-,14-,17+,18+/m0/s1.
What are the key properties of (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S,12S)-9-imino-12-[(E)-pent-2-en-2-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 124775222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).