3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium

C12H10Cl2N2O — CID 22147291

IUPAC3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium
SMILESCc1c[n+]([O-])c(C)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl2N2O/c1-7-6-16(17)8(2)12(15-7)10-4-3-9(13)5-11(10)14/h3-6H,1-2H3
InChIKeySZAQWUAOGVVBNH-UHFFFAOYSA-N
MW269.13 g/mol
LogP3.31
Rot. Bonds1

About 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium

3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium (PubChem CID 22147291) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium
PubChem CID22147291
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium
SMILESCc1c[n+]([O-])c(C)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl2N2O/c1-7-6-16(17)8(2)12(15-7)10-4-3-9(13)5-11(10)14/h3-6H,1-2H3
InChIKeySZAQWUAOGVVBNH-UHFFFAOYSA-N
XLogP3.31
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-3-fluoro-6-methylpyridine
CID 170837737
6-chloro-2,3-bis(2,4-dichlorophenyl)pyridine
CID 133088206
5-(2,4-dichlorophenyl)-2-methylpyridine
CID 57069565
2-(2,4-dichlorophenyl)-1,4,5-trimethylimidazole
CID 102416631
2-(2,4-dichlorophenyl)-3,5-dimethylpyridine
CID 12513322
2-chloro-5-(2,4-dichlorophenyl)-6-methoxy-3-methylpyrazine
CID 46177844
2-(2,4-dichlorophenyl)-3-fluoro-6-(trifluoromethyl)pyridine
CID 118836217
4-bromo-3-(2,4-dichlorophenyl)-5-methyl-1,2-thiazole
CID 22087237
4-chloro-6-(2,4-dichlorophenyl)-5-methyl-2-propylpyrimidine
CID 80975712
2-(2,5-dichlorophenyl)-3,6-dimethylpyridine
CID 118830570
5-(2,4-dichlorophenyl)-3-ethyl-6-methylpyrazin-2-amine
CID 142247147
2-(2,4-dichlorophenyl)-3,6-dimethyl-5-pentan-3-ylpyrazine
CID 90838020

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium?
The IUPAC name of 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium (CID 22147291) is 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium is Cc1c[n+]([O-])c(C)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium?
The InChIKey is SZAQWUAOGVVBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-7-6-16(17)8(2)12(15-7)10-4-3-9(13)5-11(10)14/h3-6H,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium?
3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium has a molecular weight of 269.13 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 22147291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).