3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one

C16H16N2O4S — CID 70436378

IUPAC3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESC=CCS(=O)(=O)c1ccc(/C=C/c2ccc(=O)[nH]n2)cc1OC
InChIInChI=1S/C16H16N2O4S/c1-3-10-23(20,21)15-8-5-12(11-14(15)22-2)4-6-13-7-9-16(19)18-17-13/h3-9,11H,1,10H2,2H3,(H,18,19)/b6-4+
InChIKeyNGZUHLHVIHSBNO-GQCTYLIASA-N
MW332.38 g/mol
LogP1.91
Rot. Bonds6

About 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one

3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 70436378) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID70436378
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESC=CCS(=O)(=O)c1ccc(/C=C/c2ccc(=O)[nH]n2)cc1OC
InChIInChI=1S/C16H16N2O4S/c1-3-10-23(20,21)15-8-5-12(11-14(15)22-2)4-6-13-7-9-16(19)18-17-13/h3-9,11H,1,10H2,2H3,(H,18,19)/b6-4+
InChIKeyNGZUHLHVIHSBNO-GQCTYLIASA-N
XLogP1.91
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one (CID 70436378) is 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one is C=CCS(=O)(=O)c1ccc(/C=C/c2ccc(=O)[nH]n2)cc1OC.
What is the InChIKey of 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is NGZUHLHVIHSBNO-GQCTYLIASA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-10-23(20,21)15-8-5-12(11-14(15)22-2)4-6-13-7-9-16(19)18-17-13/h3-9,11H,1,10H2,2H3,(H,18,19)/b6-4+.
What are the key properties of 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 332.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-methoxy-4-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70436378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).