14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile

C19H24N4O2 — CID 3404331

IUPAC14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(CC(C)C)O3
InChIInChI=1S/C19H24N4O2/c1-13(2)9-15-17(10-20,11-21)18(12-22)14-7-5-3-4-6-8-19(14,24-15)25-16(18)23/h13-15,23H,3-9H2,1-2H3/b23-16+
InChIKeyJSCMYLKBPLELRP-XQNSMLJCSA-N
MW340.43 g/mol
LogP3.65
Rot. Bonds2

About 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile

14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile (PubChem CID 3404331) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile.

Molecular Properties

Compound Name14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
PubChem CID3404331
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
SMILES[H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(CC(C)C)O3
InChIInChI=1S/C19H24N4O2/c1-13(2)9-15-17(10-20,11-21)18(12-22)14-7-5-3-4-6-8-19(14,24-15)25-16(18)23/h13-15,23H,3-9H2,1-2H3/b23-16+
InChIKeyJSCMYLKBPLELRP-XQNSMLJCSA-N
XLogP3.65
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The IUPAC name of 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile (CID 3404331) is 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile.
What is the SMILES notation for 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The canonical SMILES for 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile is [H]/N=C1/OC23CCCCCCC2C1(C#N)C(C#N)(C#N)C(CC(C)C)O3.
What is the InChIKey of 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
The InChIKey is JSCMYLKBPLELRP-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13(2)9-15-17(10-20,11-21)18(12-22)14-7-5-3-4-6-8-19(14,24-15)25-16(18)23/h13-15,23H,3-9H2,1-2H3/b23-16+.
What are the key properties of 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile?
14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile has a molecular weight of 340.43 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-imino-11-(2-methylpropyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile is sourced from PubChem (CID 3404331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).