3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one

C13H10Cl2N2O2 — CID 21406361

IUPAC3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one
SMILESC=CCOc1c(Cl)cc(-c2ccc(=O)[nH]n2)cc1Cl
InChIInChI=1S/C13H10Cl2N2O2/c1-2-5-19-13-9(14)6-8(7-10(13)15)11-3-4-12(18)17-16-11/h2-4,6-7H,1,5H2,(H,17,18)
InChIKeyBUSUPNIPTSGDFV-UHFFFAOYSA-N
MW297.14 g/mol
LogP3.31
Rot. Bonds4

About 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one

3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one (PubChem CID 21406361) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one
PubChem CID21406361
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Name3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one
SMILESC=CCOc1c(Cl)cc(-c2ccc(=O)[nH]n2)cc1Cl
InChIInChI=1S/C13H10Cl2N2O2/c1-2-5-19-13-9(14)6-8(7-10(13)15)11-3-4-12(18)17-16-11/h2-4,6-7H,1,5H2,(H,17,18)
InChIKeyBUSUPNIPTSGDFV-UHFFFAOYSA-N
XLogP3.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one (CID 21406361) is 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one is C=CCOc1c(Cl)cc(-c2ccc(=O)[nH]n2)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is BUSUPNIPTSGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c1-2-5-19-13-9(14)6-8(7-10(13)15)11-3-4-12(18)17-16-11/h2-4,6-7H,1,5H2,(H,17,18).
What are the key properties of 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one?
3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 297.14 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-prop-2-enoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 21406361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).