2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile

C16H10N5+ — CID 25333827

IUPAC2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1Nc2ccccc2N=C1[n+]1ccccc1
InChIInChI=1S/C16H10N5/c17-10-12(11-18)15-16(21-8-4-1-5-9-21)20-14-7-3-2-6-13(14)19-15/h1-9,19H/q+1
InChIKeyGANIYNYZRCNCHJ-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.28
Rot. Bonds

About 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile

2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile (PubChem CID 25333827) has the molecular formula C16H10N5+ and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile
PubChem CID25333827
Molecular FormulaC16H10N5+
Molecular Weight272.29 g/mol
Exact Mass272.09
IUPAC Name2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1Nc2ccccc2N=C1[n+]1ccccc1
InChIInChI=1S/C16H10N5/c17-10-12(11-18)15-16(21-8-4-1-5-9-21)20-14-7-3-2-6-13(14)19-15/h1-9,19H/q+1
InChIKeyGANIYNYZRCNCHJ-UHFFFAOYSA-N
XLogP2.28
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.28
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-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile (CID 25333827) is 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile is N#CC(C#N)=C1Nc2ccccc2N=C1[n+]1ccccc1.
What is the InChIKey of 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile?
The InChIKey is GANIYNYZRCNCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N5/c17-10-12(11-18)15-16(21-8-4-1-5-9-21)20-14-7-3-2-6-13(14)19-15/h1-9,19H/q+1.
What are the key properties of 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile?
2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile has a molecular weight of 272.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-1-ium-1-yl-1H-quinoxalin-2-ylidene)propanedinitrile is sourced from PubChem (CID 25333827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).