2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one

C15H14N2O3 — CID 62849793

IUPAC2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one
SMILESO=c1cccnn1CCOc1ccc(C#CCO)cc1
InChIInChI=1S/C15H14N2O3/c18-11-2-3-13-5-7-14(8-6-13)20-12-10-17-15(19)4-1-9-16-17/h1,4-9,18H,10-12H2
InChIKeyITWMDSCFPYHKIQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.67
Rot. Bonds4

About 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one

2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one (PubChem CID 62849793) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one
PubChem CID62849793
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one
SMILESO=c1cccnn1CCOc1ccc(C#CCO)cc1
InChIInChI=1S/C15H14N2O3/c18-11-2-3-13-5-7-14(8-6-13)20-12-10-17-15(19)4-1-9-16-17/h1,4-9,18H,10-12H2
InChIKeyITWMDSCFPYHKIQ-UHFFFAOYSA-N
XLogP0.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one (CID 62849793) is 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one is O=c1cccnn1CCOc1ccc(C#CCO)cc1.
What is the InChIKey of 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one?
The InChIKey is ITWMDSCFPYHKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-11-2-3-13-5-7-14(8-6-13)20-12-10-17-15(19)4-1-9-16-17/h1,4-9,18H,10-12H2.
What are the key properties of 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one?
2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one has a molecular weight of 270.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one is sourced from PubChem (CID 62849793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).