(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C16H16N4O2 — CID 7107124

IUPAC(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCC[C@H]2[C@@]1(C#N)C(C#N)(C#N)[C@@H](/C=C/C)O3
InChIInChI=1S/C16H16N4O2/c1-2-5-12-14(8-17,9-18)15(10-19)11-6-3-4-7-16(11,21-12)22-13(15)20/h2,5,11-12,20H,3-4,6-7H2,1H3/b5-2+,20-13+/t11-,12+,15+,16+/m0/s1
InChIKeyUONFUGQBFVVMOT-VATIEMMZSA-N
MW296.33 g/mol
LogP2.40
Rot. Bonds1

About (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 7107124) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID7107124
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCC[C@H]2[C@@]1(C#N)C(C#N)(C#N)[C@@H](/C=C/C)O3
InChIInChI=1S/C16H16N4O2/c1-2-5-12-14(8-17,9-18)15(10-19)11-6-3-4-7-16(11,21-12)22-13(15)20/h2,5,11-12,20H,3-4,6-7H2,1H3/b5-2+,20-13+/t11-,12+,15+,16+/m0/s1
InChIKeyUONFUGQBFVVMOT-VATIEMMZSA-N
XLogP2.40
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.40
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'}

Analyze (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of (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) is (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/O[C@]23CCCC[C@H]2[C@@]1(C#N)C(C#N)(C#N)[C@@H](/C=C/C)O3.
What is the InChIKey of (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is UONFUGQBFVVMOT-VATIEMMZSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-5-12-14(8-17,9-18)15(10-19)11-6-3-4-7-16(11,21-12)22-13(15)20/h2,5,11-12,20H,3-4,6-7H2,1H3/b5-2+,20-13+/t11-,12+,15+,16+/m0/s1.
What are the key properties of (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
(1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,9R)-12-imino-9-[(E)-prop-1-enyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 7107124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).