3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one

C14H16N2O4S — CID 70436063

IUPAC3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(S(C)(=O)=O)c(C=CC2=NNC(=O)CC2)c1
InChIInChI=1S/C14H16N2O4S/c1-20-12-6-7-13(21(2,18)19)10(9-12)3-4-11-5-8-14(17)16-15-11/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,17)
InChIKeyNFXXDYXXLPVBAQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.38
Rot. Bonds4

About 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70436063) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70436063
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(S(C)(=O)=O)c(C=CC2=NNC(=O)CC2)c1
InChIInChI=1S/C14H16N2O4S/c1-20-12-6-7-13(21(2,18)19)10(9-12)3-4-11-5-8-14(17)16-15-11/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,17)
InChIKeyNFXXDYXXLPVBAQ-UHFFFAOYSA-N
XLogP1.38
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 70436063) is 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(S(C)(=O)=O)c(C=CC2=NNC(=O)CC2)c1.
What is the InChIKey of 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is NFXXDYXXLPVBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-12-6-7-13(21(2,18)19)10(9-12)3-4-11-5-8-14(17)16-15-11/h3-4,6-7,9H,5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 308.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methoxy-2-methylsulfonylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70436063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).