2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile

C20H23N3 — CID 168550530

IUPAC2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile
SMILESCC1(C)CCN2CCC(C)(C)c3cc(C=C(C#N)C#N)cc1c32
InChIInChI=1S/C20H23N3/c1-19(2)5-7-23-8-6-20(3,4)17-11-14(9-15(12-21)13-22)10-16(19)18(17)23/h9-11H,5-8H2,1-4H3
InChIKeyHTPLVNJXCOSJAW-UHFFFAOYSA-N
MW305.43 g/mol
LogP4.29
Rot. Bonds1

About 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile

2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile (PubChem CID 168550530) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile
PubChem CID168550530
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile
SMILESCC1(C)CCN2CCC(C)(C)c3cc(C=C(C#N)C#N)cc1c32
InChIInChI=1S/C20H23N3/c1-19(2)5-7-23-8-6-20(3,4)17-11-14(9-15(12-21)13-22)10-16(19)18(17)23/h9-11H,5-8H2,1-4H3
InChIKeyHTPLVNJXCOSJAW-UHFFFAOYSA-N
XLogP4.29
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid
CID 102522284
2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine
CID 168592967
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
(2Z)-2-isocyano-2-[6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 59107495
(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile
CID 143477566
(2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile
CID 87414095
2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 74006497
(2Z)-2-isocyano-2-[2-propan-2-yl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
CID 59687697
(2E)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
CID 59918809
2-[2-(2-bicyclo[2.2.1]heptanyl)-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 102452940
2-[2-but-3-enyl-6-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76724294
1-phenyl-1-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-yn-1-ol
CID 20721534

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile (CID 168550530) is 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile is CC1(C)CCN2CCC(C)(C)c3cc(C=C(C#N)C#N)cc1c32.
What is the InChIKey of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile?
The InChIKey is HTPLVNJXCOSJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-19(2)5-7-23-8-6-20(3,4)17-11-14(9-15(12-21)13-22)10-16(19)18(17)23/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile?
2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile has a molecular weight of 305.43 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile is sourced from PubChem (CID 168550530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).