2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile

C10H9N4+ — CID 139736098

IUPAC2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
SMILESCC(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C10H9N4/c1-9(10(6-11)7-12)8-14-4-2-13-3-5-14/h2-5H,8H2,1H3/q+1
InChIKeySLMNRJGNNSMGHV-UHFFFAOYSA-N
MW185.21 g/mol
LogP0.73
Rot. Bonds2

About 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile

2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile (PubChem CID 139736098) has the molecular formula C10H9N4+ and a molecular weight of 185.21 g/mol. Its IUPAC name is 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
PubChem CID139736098
Molecular FormulaC10H9N4+
Molecular Weight185.21 g/mol
Exact Mass185.08
IUPAC Name2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
SMILESCC(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C10H9N4/c1-9(10(6-11)7-12)8-14-4-2-13-3-5-14/h2-5H,8H2,1H3/q+1
InChIKeySLMNRJGNNSMGHV-UHFFFAOYSA-N
XLogP0.73
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 50.73
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-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile (CID 139736098) is 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile is CC(C[n+]1ccncc1)=C(C#N)C#N.
What is the InChIKey of 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
The InChIKey is SLMNRJGNNSMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N4/c1-9(10(6-11)7-12)8-14-4-2-13-3-5-14/h2-5H,8H2,1H3/q+1.
What are the key properties of 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile?
2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile has a molecular weight of 185.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrazin-1-ium-1-ylpropan-2-ylidene)propanedinitrile is sourced from PubChem (CID 139736098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).