2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile

C12H13N4+ — CID 139737845

IUPAC2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
SMILESCC(C)C(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C12H13N4/c1-10(2)12(11(7-13)8-14)9-16-5-3-15-4-6-16/h3-6,10H,9H2,1-2H3/q+1
InChIKeyYLGGFTHMAJSKSD-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.37
Rot. Bonds3

About 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile

2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile (PubChem CID 139737845) has the molecular formula C12H13N4+ and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
PubChem CID139737845
Molecular FormulaC12H13N4+
Molecular Weight213.26 g/mol
Exact Mass213.11
IUPAC Name2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
SMILESCC(C)C(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C12H13N4/c1-10(2)12(11(7-13)8-14)9-16-5-3-15-4-6-16/h3-6,10H,9H2,1-2H3/q+1
InChIKeyYLGGFTHMAJSKSD-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.37
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-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile (CID 139737845) is 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile is CC(C)C(C[n+]1ccncc1)=C(C#N)C#N.
What is the InChIKey of 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
The InChIKey is YLGGFTHMAJSKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N4/c1-10(2)12(11(7-13)8-14)9-16-5-3-15-4-6-16/h3-6,10H,9H2,1-2H3/q+1.
What are the key properties of 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile has a molecular weight of 213.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile is sourced from PubChem (CID 139737845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).