2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

C20H19N2O+ — CID 139736490

IUPAC2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESCc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H19N2O/c1-15-7-6-10-18(16(15)2)19-13-21-11-12-22(19)14-20(23)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3/q+1
InChIKeyKIESUMFSINRUQP-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139736490) has the molecular formula C20H19N2O+ and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
PubChem CID139736490
Molecular FormulaC20H19N2O+
Molecular Weight303.38 g/mol
Exact Mass303.15
IUPAC Name2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESCc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H19N2O/c1-15-7-6-10-18(16(15)2)19-13-21-11-12-22(19)14-20(23)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3/q+1
InChIKeyKIESUMFSINRUQP-UHFFFAOYSA-N
XLogP3.54
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736296
2-[2-(2-fluorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737264
2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
1-phenyl-2-[2-(2-sulfanylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737061
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
2-[2-(2,5-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736192
2-[2-(2,3-dimethylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732579
2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736657
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
CID 139737601
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922
2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735740
tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139736792

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (CID 139736490) is 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is Cc1cccc(-c2cncc[n+]2CC(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is KIESUMFSINRUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2O/c1-15-7-6-10-18(16(15)2)19-13-21-11-12-22(19)14-20(23)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3/q+1.
What are the key properties of 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 303.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139736490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).