4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one

C12H14N2O3S — CID 88601089

IUPAC4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=CC(=S(=O)=O)C(C2=NNC(=O)CC2C)C=C1
InChIInChI=1S/C12H14N2O3S/c1-7-3-4-9(10(5-7)18(16)17)12-8(2)6-11(15)13-14-12/h3-5,8-9H,6H2,1-2H3,(H,13,15)
InChIKeyPASNYEOFWNRQFK-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.68
Rot. Bonds1

About 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 88601089) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID88601089
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1=CC(=S(=O)=O)C(C2=NNC(=O)CC2C)C=C1
InChIInChI=1S/C12H14N2O3S/c1-7-3-4-9(10(5-7)18(16)17)12-8(2)6-11(15)13-14-12/h3-5,8-9H,6H2,1-2H3,(H,13,15)
InChIKeyPASNYEOFWNRQFK-UHFFFAOYSA-N
XLogP0.68
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 88601089) is 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is CC1=CC(=S(=O)=O)C(C2=NNC(=O)CC2C)C=C1.
What is the InChIKey of 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is PASNYEOFWNRQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7-3-4-9(10(5-7)18(16)17)12-8(2)6-11(15)13-14-12/h3-5,8-9H,6H2,1-2H3,(H,13,15).
What are the key properties of 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 266.32 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methyl-6-sulfonylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 88601089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).