2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione

C6H8N2O4S — CID 3031354

IUPAC2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione
SMILESCn1[nH]cc(S(C)(=O)=O)c(=O)c1=O
InChIInChI=1S/C6H8N2O4S/c1-8-6(10)5(9)4(3-7-8)13(2,11)12/h3,7H,1-2H3
InChIKeyFJCRZWCUCIGSKE-UHFFFAOYSA-N
MW204.21 g/mol
LogP-1.52
Rot. Bonds1

About 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione

2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione (PubChem CID 3031354) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione
PubChem CID3031354
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione
SMILESCn1[nH]cc(S(C)(=O)=O)c(=O)c1=O
InChIInChI=1S/C6H8N2O4S/c1-8-6(10)5(9)4(3-7-8)13(2,11)12/h3,7H,1-2H3
InChIKeyFJCRZWCUCIGSKE-UHFFFAOYSA-N
XLogP-1.52
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione?
The IUPAC name of 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione (CID 3031354) is 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione?
The canonical SMILES for 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione is Cn1[nH]cc(S(C)(=O)=O)c(=O)c1=O.
What is the InChIKey of 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione?
The InChIKey is FJCRZWCUCIGSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c1-8-6(10)5(9)4(3-7-8)13(2,11)12/h3,7H,1-2H3.
What are the key properties of 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione?
2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione has a molecular weight of 204.21 g/mol, XLogP of -1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-1H-pyridazine-3,4-dione is sourced from PubChem (CID 3031354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).