3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one

C11H7Cl3N2O — CID 849396

IUPAC3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one
SMILESCc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1
InChIInChI=1S/C11H7Cl3N2O/c1-6-2-4-7(5-3-6)16-10(14)8(12)15-9(13)11(16)17/h2-5H,1H3
InChIKeyXSWVBZHBJKXQMC-UHFFFAOYSA-N
MW289.55 g/mol
LogP3.50
Rot. Bonds1

About 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one

3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one (PubChem CID 849396) has the molecular formula C11H7Cl3N2O and a molecular weight of 289.55 g/mol. Its IUPAC name is 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one.

Molecular Properties

Compound Name3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one
PubChem CID849396
Molecular FormulaC11H7Cl3N2O
Molecular Weight289.55 g/mol
Exact Mass287.96
IUPAC Name3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one
SMILESCc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1
InChIInChI=1S/C11H7Cl3N2O/c1-6-2-4-7(5-3-6)16-10(14)8(12)15-9(13)11(16)17/h2-5H,1H3
InChIKeyXSWVBZHBJKXQMC-UHFFFAOYSA-N
XLogP3.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one?
The IUPAC name of 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one (CID 849396) is 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one.
What is the SMILES notation for 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one?
The canonical SMILES for 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one is Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1.
What is the InChIKey of 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one?
The InChIKey is XSWVBZHBJKXQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O/c1-6-2-4-7(5-3-6)16-10(14)8(12)15-9(13)11(16)17/h2-5H,1H3.
What are the key properties of 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one?
3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one has a molecular weight of 289.55 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-1-(4-methylphenyl)pyrazin-2-one is sourced from PubChem (CID 849396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).