2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile

C10H6N6 — CID 718873

IUPAC2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1N=NNN1c1ccccc1
InChIInChI=1S/C10H6N6/c11-6-8(7-12)10-13-14-15-16(10)9-4-2-1-3-5-9/h1-5H,(H,13,15)
InChIKeyWTXCEBIUSIMTHL-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.64
Rot. Bonds1

About 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile

2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile (PubChem CID 718873) has the molecular formula C10H6N6 and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile
PubChem CID718873
Molecular FormulaC10H6N6
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1N=NNN1c1ccccc1
InChIInChI=1S/C10H6N6/c11-6-8(7-12)10-13-14-15-16(10)9-4-2-1-3-5-9/h1-5H,(H,13,15)
InChIKeyWTXCEBIUSIMTHL-UHFFFAOYSA-N
XLogP1.64
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.64
H-Bond Donors ≤ 51
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-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile?
The IUPAC name of 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile (CID 718873) is 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile is N#CC(C#N)=C1N=NNN1c1ccccc1.
What is the InChIKey of 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile?
The InChIKey is WTXCEBIUSIMTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6/c11-6-8(7-12)10-13-14-15-16(10)9-4-2-1-3-5-9/h1-5H,(H,13,15).
What are the key properties of 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile?
2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile has a molecular weight of 210.20 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyl-2H-tetrazol-5-ylidene)propanedinitrile is sourced from PubChem (CID 718873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).