4-pyrazin-1-ium-1-yloxybenzonitrile

C11H8N3O+ — CID 139736989

IUPAC4-pyrazin-1-ium-1-yloxybenzonitrile
SMILESN#Cc1ccc(O[n+]2ccncc2)cc1
InChIInChI=1S/C11H8N3O/c12-9-10-1-3-11(4-2-10)15-14-7-5-13-6-8-14/h1-8H/q+1
InChIKeyUCYSTJAFVNPGNV-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.08
Rot. Bonds2

About 4-pyrazin-1-ium-1-yloxybenzonitrile

4-pyrazin-1-ium-1-yloxybenzonitrile (PubChem CID 139736989) has the molecular formula C11H8N3O+ and a molecular weight of 198.20 g/mol. Its IUPAC name is 4-pyrazin-1-ium-1-yloxybenzonitrile.

Molecular Properties

Compound Name4-pyrazin-1-ium-1-yloxybenzonitrile
PubChem CID139736989
Molecular FormulaC11H8N3O+
Molecular Weight198.20 g/mol
Exact Mass198.07
IUPAC Name4-pyrazin-1-ium-1-yloxybenzonitrile
SMILESN#Cc1ccc(O[n+]2ccncc2)cc1
InChIInChI=1S/C11H8N3O/c12-9-10-1-3-11(4-2-10)15-14-7-5-13-6-8-14/h1-8H/q+1
InChIKeyUCYSTJAFVNPGNV-UHFFFAOYSA-N
XLogP1.08
TPSA49.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-pyrazin-1-ium-1-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile
CID 69096634
4-pyridin-4-ylbenzonitrile
CID 4184629
azane;benzene-1,4-dicarbonitrile
CID 174336566
azanide;pyridine-4-carbonitrile;bis(ruthenium(5+))
CID 22982392
4-(2-pyridin-4-ylpropan-2-yloxy)benzonitrile
CID 117052708
CID 88918404
CID 88918404
4-methoxy(13C)benzonitrile
CID 175991125
4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
CID 101396181
4-(4-cyanophenoxy)carbothioyloxybenzonitrile
CID 14022579
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
2-(4-cyanophenoxy)pyrimidine-4-carbonitrile
CID 107545693

Frequently Asked Questions

What is the IUPAC name of 4-pyrazin-1-ium-1-yloxybenzonitrile?
The IUPAC name of 4-pyrazin-1-ium-1-yloxybenzonitrile (CID 139736989) is 4-pyrazin-1-ium-1-yloxybenzonitrile.
What is the SMILES notation for 4-pyrazin-1-ium-1-yloxybenzonitrile?
The canonical SMILES for 4-pyrazin-1-ium-1-yloxybenzonitrile is N#Cc1ccc(O[n+]2ccncc2)cc1.
What is the InChIKey of 4-pyrazin-1-ium-1-yloxybenzonitrile?
The InChIKey is UCYSTJAFVNPGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N3O/c12-9-10-1-3-11(4-2-10)15-14-7-5-13-6-8-14/h1-8H/q+1.
What are the key properties of 4-pyrazin-1-ium-1-yloxybenzonitrile?
4-pyrazin-1-ium-1-yloxybenzonitrile has a molecular weight of 198.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazin-1-ium-1-yloxybenzonitrile is sourced from PubChem (CID 139736989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).