2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C22H20N4O — CID 102145538

IUPAC2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C22H20N4O/c1-22(2)19(18(13-25)21(27-22)17(11-23)12-24)16-9-14-5-3-7-26-8-4-6-15(10-16)20(14)26/h9-10H,3-8H2,1-2H3
InChIKeyONHJTMGOTSDMHM-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.77
Rot. Bonds1

About 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 102145538) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID102145538
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C22H20N4O/c1-22(2)19(18(13-25)21(27-22)17(11-23)12-24)16-9-14-5-3-7-26-8-4-6-15(10-16)20(14)26/h9-10H,3-8H2,1-2H3
InChIKeyONHJTMGOTSDMHM-UHFFFAOYSA-N
XLogP3.77
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 102145538) is 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is ONHJTMGOTSDMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-22(2)19(18(13-25)21(27-22)17(11-23)12-24)16-9-14-5-3-7-26-8-4-6-15(10-16)20(14)26/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 356.43 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 102145538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).