7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C8H10N2O3S — CID 65046710

IUPAC7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCS(=O)(=O)C1CCc2cc(=O)[nH]nc21
InChIInChI=1S/C8H10N2O3S/c1-14(12,13)6-3-2-5-4-7(11)9-10-8(5)6/h4,6H,2-3H2,1H3,(H,9,11)
InChIKeyRULFRHCCJJWDMI-UHFFFAOYSA-N
MW214.25 g/mol
LogP-0.20
Rot. Bonds1

About 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 65046710) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID65046710
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCS(=O)(=O)C1CCc2cc(=O)[nH]nc21
InChIInChI=1S/C8H10N2O3S/c1-14(12,13)6-3-2-5-4-7(11)9-10-8(5)6/h4,6H,2-3H2,1H3,(H,9,11)
InChIKeyRULFRHCCJJWDMI-UHFFFAOYSA-N
XLogP-0.20
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 65046710) is 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CS(=O)(=O)C1CCc2cc(=O)[nH]nc21.
What is the InChIKey of 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is RULFRHCCJJWDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-14(12,13)6-3-2-5-4-7(11)9-10-8(5)6/h4,6H,2-3H2,1H3,(H,9,11).
What are the key properties of 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 214.25 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 65046710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).