2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile

C14H6N4 — CID 58301272

IUPAC2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cccnc2-c2ncccc21
InChIInChI=1S/C14H6N4/c1-16-11(8-15)12-9-4-2-6-17-13(9)14-10(12)5-3-7-18-14/h2-7H
InChIKeyYHFSSTYJMBDXAQ-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.66
Rot. Bonds

About 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile

2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile (PubChem CID 58301272) has the molecular formula C14H6N4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
PubChem CID58301272
Molecular FormulaC14H6N4
Molecular Weight230.23 g/mol
Exact Mass230.06
IUPAC Name2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1c2cccnc2-c2ncccc21
InChIInChI=1S/C14H6N4/c1-16-11(8-15)12-9-4-2-6-17-13(9)14-10(12)5-3-7-18-14/h2-7H
InChIKeyYHFSSTYJMBDXAQ-UHFFFAOYSA-N
XLogP2.66
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile (CID 58301272) is 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1c2cccnc2-c2ncccc21.
What is the InChIKey of 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile?
The InChIKey is YHFSSTYJMBDXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4/c1-16-11(8-15)12-9-4-2-6-17-13(9)14-10(12)5-3-7-18-14/h2-7H.
What are the key properties of 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile?
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile has a molecular weight of 230.23 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 58301272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).