2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one

C15H12ClFN2O2 — CID 20715312

IUPAC2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClFN2O2/c1-4-5-21-14-7-13(12(17)6-11(14)16)19-15(20)10(3)9(2)8-18-19/h1,6-8H,5H2,2-3H3
InChIKeyXEAOSPIHVWPWFM-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.65
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one

2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one (PubChem CID 20715312) has the molecular formula C15H12ClFN2O2 and a molecular weight of 306.72 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one
PubChem CID20715312
Molecular FormulaC15H12ClFN2O2
Molecular Weight306.72 g/mol
Exact Mass306.06
IUPAC Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClFN2O2/c1-4-5-21-14-7-13(12(17)6-11(14)16)19-15(20)10(3)9(2)8-18-19/h1,6-8H,5H2,2-3H3
InChIKeyXEAOSPIHVWPWFM-UHFFFAOYSA-N
XLogP2.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one (CID 20715312) is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one is C#CCOc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one?
The InChIKey is XEAOSPIHVWPWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2/c1-4-5-21-14-7-13(12(17)6-11(14)16)19-15(20)10(3)9(2)8-18-19/h1,6-8H,5H2,2-3H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one?
2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one has a molecular weight of 306.72 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one is sourced from PubChem (CID 20715312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).