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

C11H9N4O+ — CID 139735809

IUPAC2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
SMILESCC(=O)C(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C11H9N4O/c1-9(16)11(10(6-12)7-13)8-15-4-2-14-3-5-15/h2-5H,8H2,1H3/q+1
InChIKeyUDPUQPUPLRINQQ-UHFFFAOYSA-N
MW213.22 g/mol
LogP0.30
Rot. Bonds3

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

2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile (PubChem CID 139735809) has the molecular formula C11H9N4O+ and a molecular weight of 213.22 g/mol. Its IUPAC name is 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
PubChem CID139735809
Molecular FormulaC11H9N4O+
Molecular Weight213.22 g/mol
Exact Mass213.08
IUPAC Name2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
SMILESCC(=O)C(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C11H9N4O/c1-9(16)11(10(6-12)7-13)8-15-4-2-14-3-5-15/h2-5H,8H2,1H3/q+1
InChIKeyUDPUQPUPLRINQQ-UHFFFAOYSA-N
XLogP0.30
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile (CID 139735809) is 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile is CC(=O)C(C[n+]1ccncc1)=C(C#N)C#N.
What is the InChIKey of 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
The InChIKey is UDPUQPUPLRINQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N4O/c1-9(16)11(10(6-12)7-13)8-15-4-2-14-3-5-15/h2-5H,8H2,1H3/q+1.
What are the key properties of 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile?
2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile has a molecular weight of 213.22 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile is sourced from PubChem (CID 139735809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).