(1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C14H14N4O2 — CID 124643676

IUPAC(1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCCC[C@H]2[C@]1(C#N)C(C#N)(C#N)CO3
InChIInChI=1S/C14H14N4O2/c15-6-12(7-16)9-19-14-5-3-1-2-4-10(14)13(12,8-17)11(18)20-14/h10,18H,1-5,9H2/b18-11-/t10-,13-,14+/m0/s1
InChIKeyHOQAFHDNCGYPQY-NMMRVTTDSA-N
MW270.29 g/mol
LogP1.84
Rot. Bonds

About (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

(1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 124643676) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name(1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID124643676
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name(1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCCC[C@H]2[C@]1(C#N)C(C#N)(C#N)CO3
InChIInChI=1S/C14H14N4O2/c15-6-12(7-16)9-19-14-5-3-1-2-4-10(14)13(12,8-17)11(18)20-14/h10,18H,1-5,9H2/b18-11-/t10-,13-,14+/m0/s1
InChIKeyHOQAFHDNCGYPQY-NMMRVTTDSA-N
XLogP1.84
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.84
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

10-ethenyl-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3400625
(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
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404331
12-imino-9-(2,3,4,5,6-pentafluorophenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390768
18-imino-15-(3-methylthiophen-2-yl)-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3411183
(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100819092
(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,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
11-(furan-2-yl)-14-imino-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3407699

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 124643676) is (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is [H]/N=C1\O[C@]23CCCCC[C@H]2[C@]1(C#N)C(C#N)(C#N)CO3.
What is the InChIKey of (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is HOQAFHDNCGYPQY-NMMRVTTDSA-N. The full InChI is InChI=1S/C14H14N4O2/c15-6-12(7-16)9-19-14-5-3-1-2-4-10(14)13(12,8-17)11(18)20-14/h10,18H,1-5,9H2/b18-11-/t10-,13-,14+/m0/s1.
What are the key properties of (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
(1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 270.29 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8R)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 124643676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).