2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile

C20H18N2 — CID 70637798

IUPAC2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile
SMILESN#CC=C1CCN2c3ccccc3Cc3ccccc3C2C1
InChIInChI=1S/C20H18N2/c21-11-9-15-10-12-22-19-8-4-2-6-17(19)14-16-5-1-3-7-18(16)20(22)13-15/h1-9,20H,10,12-14H2
InChIKeyYEAPBVRJAOFOGE-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.38
Rot. Bonds

About 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile

2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile (PubChem CID 70637798) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile
PubChem CID70637798
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile
SMILESN#CC=C1CCN2c3ccccc3Cc3ccccc3C2C1
InChIInChI=1S/C20H18N2/c21-11-9-15-10-12-22-19-8-4-2-6-17(19)14-16-5-1-3-7-18(16)20(22)13-15/h1-9,20H,10,12-14H2
InChIKeyYEAPBVRJAOFOGE-UHFFFAOYSA-N
XLogP4.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile?
The IUPAC name of 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile (CID 70637798) is 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile.
What is the SMILES notation for 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile?
The canonical SMILES for 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile is N#CC=C1CCN2c3ccccc3Cc3ccccc3C2C1.
What is the InChIKey of 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile?
The InChIKey is YEAPBVRJAOFOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c21-11-9-15-10-12-22-19-8-4-2-6-17(19)14-16-5-1-3-7-18(16)20(22)13-15/h1-9,20H,10,12-14H2.
What are the key properties of 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile?
2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile has a molecular weight of 286.38 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylidene)acetonitrile is sourced from PubChem (CID 70637798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).