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

C16H18N4O2 — CID 99643612

IUPAC(1R,6R,8S,12S)-9-imino-12-propan-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)O3
InChIInChI=1S/C16H18N4O2/c1-10(2)12-15(9-19)13(20)22-16(21-12)6-4-3-5-11(16)14(15,7-17)8-18/h10-12,20H,3-6H2,1-2H3/b20-13-/t11-,12+,15-,16-/m1/s1
InChIKeySAXXWQJHVLCOKN-HZDZNGAMSA-N
MW298.35 g/mol
LogP2.48
Rot. Bonds1

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

(1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 99643612) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID99643612
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(1R,6R,8S,12S)-9-imino-12-propan-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)O3
InChIInChI=1S/C16H18N4O2/c1-10(2)12-15(9-19)13(20)22-16(21-12)6-4-3-5-11(16)14(15,7-17)8-18/h10-12,20H,3-6H2,1-2H3/b20-13-/t11-,12+,15-,16-/m1/s1
InChIKeySAXXWQJHVLCOKN-HZDZNGAMSA-N
XLogP2.48
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.48
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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Related Compounds

(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
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404331
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
(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
9-heptan-3-yl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387469
15-heptan-3-yl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408304
10-heptan-3-yl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400619
(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
(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 11874387
(1R,6R,8S,9S)-9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99639432
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (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) is (1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1R,6R,8S,12S)-9-imino-12-propan-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)O3.
What is the InChIKey of (1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is SAXXWQJHVLCOKN-HZDZNGAMSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10(2)12-15(9-19)13(20)22-16(21-12)6-4-3-5-11(16)14(15,7-17)8-18/h10-12,20H,3-6H2,1-2H3/b20-13-/t11-,12+,15-,16-/m1/s1.
What are the key properties of (1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 298.35 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 99643612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).