2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile

C14H11N3 — CID 70042728

IUPAC2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile
SMILESC1C(=CC#N)C=CC2=NC=CC=C3C21CN=C3
InChIInChI=1S/C14H11N3/c15-6-5-11-3-4-13-14(8-11)10-16-9-12(14)2-1-7-17-13/h1-5,7,9H,8,10H2
InChIKeyNVLXAGLCFRQQAM-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.10
Rot. Bonds

About 2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile

2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile (PubChem CID 70042728) has the molecular formula C14H11N3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile
PubChem CID70042728
Molecular FormulaC14H11N3
Molecular Weight221.26 g/mol
Exact Mass221.10
IUPAC Name2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile
SMILESC1C(=CC#N)C=CC2=NC=CC=C3C21CN=C3
InChIInChI=1S/C14H11N3/c15-6-5-11-3-4-13-14(8-11)10-16-9-12(14)2-1-7-17-13/h1-5,7,9H,8,10H2
InChIKeyNVLXAGLCFRQQAM-UHFFFAOYSA-N
XLogP0.10
TPSA48.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity590

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.10
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-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
The IUPAC name of 2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile (CID 70042728) is 2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile.
What is the SMILES notation for 2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
The canonical SMILES for 2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile is C1C(=CC#N)C=CC2=NC=CC=C3C21CN=C3.
What is the InChIKey of 2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
The InChIKey is NVLXAGLCFRQQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3/c15-6-5-11-3-4-13-14(8-11)10-16-9-12(14)2-1-7-17-13/h1-5,7,9H,8,10H2.
What are the key properties of 2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
2-(3,9-Diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.10, 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-3,5,7,9,11-pentaen-13-ylidene)acetonitrile is sourced from PubChem (CID 70042728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).