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

C14H11N3 — CID 70392246

IUPAC(2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile
SMILESN#C/C=C1/C=CC2=NC=CC=C3C=NCC32C1
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/b11-5-
InChIKeyNVLXAGLCFRQQAM-WZUFQYTHSA-N
MW221.26 g/mol
LogP2.36
Rot. Bonds

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

(2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile (PubChem CID 70392246) has the molecular formula C14H11N3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile
PubChem CID70392246
Molecular FormulaC14H11N3
Molecular Weight221.26 g/mol
Exact Mass221.10
IUPAC Name(2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile
SMILESN#C/C=C1/C=CC2=NC=CC=C3C=NCC32C1
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/b11-5-
InChIKeyNVLXAGLCFRQQAM-WZUFQYTHSA-N
XLogP2.36
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.36
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 (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile (CID 70392246) is (2E)-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 (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile is N#C/C=C1/C=CC2=NC=CC=C3C=NCC32C1.
What is the InChIKey of (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
The InChIKey is NVLXAGLCFRQQAM-WZUFQYTHSA-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/b11-5-.
What are the key properties of (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile?
(2E)-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 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,9-diazatricyclo[8.4.0.01,5]tetradeca-3,5,7,9,11-pentaen-13-ylidene)acetonitrile is sourced from PubChem (CID 70392246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).