2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile

C13H6N6 — CID 155810865

IUPAC2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1cc2ccccc2n2nnnc12
InChIInChI=1S/C13H6N6/c14-7-9(8-15)5-11-6-10-3-1-2-4-12(10)19-13(11)16-17-18-19/h1-6H
InChIKeyBGARSRASRUIDHB-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.71
Rot. Bonds1

About 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile

2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile (PubChem CID 155810865) has the molecular formula C13H6N6 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile
PubChem CID155810865
Molecular FormulaC13H6N6
Molecular Weight246.23 g/mol
Exact Mass246.07
IUPAC Name2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile
SMILESN#CC(C#N)=Cc1cc2ccccc2n2nnnc12
InChIInChI=1S/C13H6N6/c14-7-9(8-15)5-11-6-10-3-1-2-4-12(10)19-13(11)16-17-18-19/h1-6H
InChIKeyBGARSRASRUIDHB-UHFFFAOYSA-N
XLogP1.71
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile?
The IUPAC name of 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile (CID 155810865) is 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile.
What is the SMILES notation for 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile?
The canonical SMILES for 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile is N#CC(C#N)=Cc1cc2ccccc2n2nnnc12.
What is the InChIKey of 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile?
The InChIKey is BGARSRASRUIDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N6/c14-7-9(8-15)5-11-6-10-3-1-2-4-12(10)19-13(11)16-17-18-19/h1-6H.
What are the key properties of 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile?
2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile has a molecular weight of 246.23 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tetrazolo[1,5-a]quinolin-4-ylmethylidene)propanedinitrile is sourced from PubChem (CID 155810865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).