2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile

C9H7N4+ — CID 139737340

IUPAC2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
SMILESN#CC(C#N)=CC[n+]1ccncc1
InChIInChI=1S/C9H7N4/c10-7-9(8-11)1-4-13-5-2-12-3-6-13/h1-3,5-6H,4H2/q+1
InChIKeyJPTWJFAUTWSVRO-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.34
Rot. Bonds2

About 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile

2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile (PubChem CID 139737340) has the molecular formula C9H7N4+ and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
PubChem CID139737340
Molecular FormulaC9H7N4+
Molecular Weight171.18 g/mol
Exact Mass171.07
IUPAC Name2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
SMILESN#CC(C#N)=CC[n+]1ccncc1
InChIInChI=1S/C9H7N4/c10-7-9(8-11)1-4-13-5-2-12-3-6-13/h1-3,5-6H,4H2/q+1
InChIKeyJPTWJFAUTWSVRO-UHFFFAOYSA-N
XLogP0.34
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
The IUPAC name of 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile (CID 139737340) is 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile.
What is the SMILES notation for 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
The canonical SMILES for 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile is N#CC(C#N)=CC[n+]1ccncc1.
What is the InChIKey of 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
The InChIKey is JPTWJFAUTWSVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N4/c10-7-9(8-11)1-4-13-5-2-12-3-6-13/h1-3,5-6H,4H2/q+1.
What are the key properties of 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile has a molecular weight of 171.18 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile is sourced from PubChem (CID 139737340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).