2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile

C7H4N4O — CID 21399386

IUPAC2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=[N+]([O-])C=CN1
InChIInChI=1S/C7H4N4O/c8-3-6(4-9)7-5-11(12)2-1-10-7/h1-2,5,10H
InChIKeyBKTFOMCJCGDMLQ-UHFFFAOYSA-N
MW160.14 g/mol
LogP-0.06
Rot. Bonds

About 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile

2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile (PubChem CID 21399386) has the molecular formula C7H4N4O and a molecular weight of 160.14 g/mol. Its IUPAC name is 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile
PubChem CID21399386
Molecular FormulaC7H4N4O
Molecular Weight160.14 g/mol
Exact Mass160.04
IUPAC Name2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=[N+]([O-])C=CN1
InChIInChI=1S/C7H4N4O/c8-3-6(4-9)7-5-11(12)2-1-10-7/h1-2,5,10H
InChIKeyBKTFOMCJCGDMLQ-UHFFFAOYSA-N
XLogP-0.06
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile (CID 21399386) is 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile is N#CC(C#N)=C1C=[N+]([O-])C=CN1.
What is the InChIKey of 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile?
The InChIKey is BKTFOMCJCGDMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O/c8-3-6(4-9)7-5-11(12)2-1-10-7/h1-2,5,10H.
What are the key properties of 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile?
2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile has a molecular weight of 160.14 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxido-1H-pyrazin-4-ium-2-ylidene)propanedinitrile is sourced from PubChem (CID 21399386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).