(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C22H19N3O — CID 18720996

IUPAC(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=COC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
InChIInChI=1S/C22H19N3O/c1-24-21(15-23)17-8-11-26-20(14-17)7-6-16-12-18-4-2-9-25-10-3-5-19(13-16)22(18)25/h6-8,11-14H,2-5,9-10H2/b7-6+,21-17-
InChIKeyQNYYJGJJTJASFS-ZDAYRLJLSA-N
MW341.41 g/mol
LogP4.52
Rot. Bonds2

About (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 18720996) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID18720996
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=COC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
InChIInChI=1S/C22H19N3O/c1-24-21(15-23)17-8-11-26-20(14-17)7-6-16-12-18-4-2-9-25-10-3-5-19(13-16)22(18)25/h6-8,11-14H,2-5,9-10H2/b7-6+,21-17-
InChIKeyQNYYJGJJTJASFS-ZDAYRLJLSA-N
XLogP4.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.52
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 18720996) is (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C=COC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.
What is the InChIKey of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is QNYYJGJJTJASFS-ZDAYRLJLSA-N. The full InChI is InChI=1S/C22H19N3O/c1-24-21(15-23)17-8-11-26-20(14-17)7-6-16-12-18-4-2-9-25-10-3-5-19(13-16)22(18)25/h6-8,11-14H,2-5,9-10H2/b7-6+,21-17-.
What are the key properties of (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 341.41 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 18720996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).