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

C15H14N2O3S — CID 70437918

IUPAC3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESC=CCS(=O)(=O)c1cccc(/C=C/c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C15H14N2O3S/c1-2-10-21(19,20)14-5-3-4-12(11-14)6-7-13-8-9-15(18)17-16-13/h2-9,11H,1,10H2,(H,17,18)/b7-6+
InChIKeyWDJRUCHJJVNZJE-VOTSOKGWSA-N
MW302.36 g/mol
LogP1.90
Rot. Bonds5

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

3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 70437918) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID70437918
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESC=CCS(=O)(=O)c1cccc(/C=C/c2ccc(=O)[nH]n2)c1
InChIInChI=1S/C15H14N2O3S/c1-2-10-21(19,20)14-5-3-4-12(11-14)6-7-13-8-9-15(18)17-16-13/h2-9,11H,1,10H2,(H,17,18)/b7-6+
InChIKeyWDJRUCHJJVNZJE-VOTSOKGWSA-N
XLogP1.90
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one (CID 70437918) is 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one is C=CCS(=O)(=O)c1cccc(/C=C/c2ccc(=O)[nH]n2)c1.
What is the InChIKey of 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is WDJRUCHJJVNZJE-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-10-21(19,20)14-5-3-4-12(11-14)6-7-13-8-9-15(18)17-16-13/h2-9,11H,1,10H2,(H,17,18)/b7-6+.
What are the key properties of 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one?
3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 302.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-prop-2-enylsulfonylphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70437918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).