2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile

C14H9N3 — CID 70040957

IUPAC2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile
SMILESN#CC=C1C=CC2=CN=CC23C=CC=CC3=N1
InChIInChI=1S/C14H9N3/c15-8-6-12-5-4-11-9-16-10-14(11)7-2-1-3-13(14)17-12/h1-7,9-10H
InChIKeyUSGRJAFCSOXVET-UHFFFAOYSA-N
MW219.25 g/mol
LogP2.49
Rot. Bonds

About 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile

2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile (PubChem CID 70040957) has the molecular formula C14H9N3 and a molecular weight of 219.25 g/mol. Its IUPAC name is 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile
PubChem CID70040957
Molecular FormulaC14H9N3
Molecular Weight219.25 g/mol
Exact Mass219.08
IUPAC Name2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile
SMILESN#CC=C1C=CC2=CN=CC23C=CC=CC3=N1
InChIInChI=1S/C14H9N3/c15-8-6-12-5-4-11-9-16-10-14(11)7-2-1-3-13(14)17-12/h1-7,9-10H
InChIKeyUSGRJAFCSOXVET-UHFFFAOYSA-N
XLogP2.49
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile?
The IUPAC name of 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile (CID 70040957) is 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile.
What is the SMILES notation for 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile?
The canonical SMILES for 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile is N#CC=C1C=CC2=CN=CC23C=CC=CC3=N1.
What is the InChIKey of 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile?
The InChIKey is USGRJAFCSOXVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3/c15-8-6-12-5-4-11-9-16-10-14(11)7-2-1-3-13(14)17-12/h1-7,9-10H.
What are the key properties of 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile?
2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile has a molecular weight of 219.25 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-2,4,6,9,11,13-hexaen-8-ylidene)acetonitrile is sourced from PubChem (CID 70040957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).