1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate

C8H11ClN2O4S — CID 177361748

IUPAC1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C8H11ClN2O4S/c1-5(15-16(3,13)14)6-4-10-11(2)8(12)7(6)9/h4-5H,1-3H3
InChIKeyWGYUGQDCYRKVFR-UHFFFAOYSA-N
MW266.71 g/mol
LogP0.47
Rot. Bonds3

About 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate

1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate (PubChem CID 177361748) has the molecular formula C8H11ClN2O4S and a molecular weight of 266.71 g/mol. Its IUPAC name is 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate
PubChem CID177361748
Molecular FormulaC8H11ClN2O4S
Molecular Weight266.71 g/mol
Exact Mass266.01
IUPAC Name1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C8H11ClN2O4S/c1-5(15-16(3,13)14)6-4-10-11(2)8(12)7(6)9/h4-5H,1-3H3
InChIKeyWGYUGQDCYRKVFR-UHFFFAOYSA-N
XLogP0.47
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate?
The IUPAC name of 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate (CID 177361748) is 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cnn(C)c(=O)c1Cl.
What is the InChIKey of 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate?
The InChIKey is WGYUGQDCYRKVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O4S/c1-5(15-16(3,13)14)6-4-10-11(2)8(12)7(6)9/h4-5H,1-3H3.
What are the key properties of 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate?
1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate has a molecular weight of 266.71 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 177361748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).