4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one

C15H16N2O2 — CID 118938063

IUPAC4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one
SMILES[2H]c1ccccc1-c1nn(C)c(=O)c([2H])c1C(=C)OCC
InChIInChI=1S/C15H16N2O2/c1-4-19-11(2)13-10-14(18)17(3)16-15(13)12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3/i8D,10D
InChIKeyVQNJJNZOAMXDGF-ZWFZLLPRSA-N
MW258.32 g/mol
LogP2.45
Rot. Bonds4

About 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one

4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one (PubChem CID 118938063) has the molecular formula C15H16N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one
PubChem CID118938063
Molecular FormulaC15H16N2O2
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one
SMILES[2H]c1ccccc1-c1nn(C)c(=O)c([2H])c1C(=C)OCC
InChIInChI=1S/C15H16N2O2/c1-4-19-11(2)13-10-14(18)17(3)16-15(13)12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3/i8D,10D
InChIKeyVQNJJNZOAMXDGF-ZWFZLLPRSA-N
XLogP2.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-(benzyloxy)-2-methylpyridazin-3(2H)-one
CID 2927541
ethyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate
CID 11427001
ethyl (E)-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)prop-2-enoate
CID 24750051
methyl (E)-3-(1-methyl-6-oxo-3-phenylpyridazin-4-yl)prop-2-enoate
CID 24750052
2-Methyl-6-(3-phenylmethoxypropyl)pyridazin-3-one
CID 52941823
2-Methyl-6-(phenylmethoxymethyl)pyridazin-3-one
CID 52945484
2-Methyl-6-(2-phenylmethoxyethyl)pyridazin-3-one
CID 52947898
methyl (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enoate
CID 44434567
6-Benzyl-5-methoxy-2-methylpyridazin-3-one
CID 145951657
6-Benzyl-2-methyl-5-phenylmethoxypyridazin-3-one
CID 145957716
6-(3-Fluorophenyl)-5-methoxy-2-methylpyridazin-3-one
CID 173232944
5-(1-Hydroxyethyl)-4-methoxy-2-methyl-6-phenylpyridazin-3-one
CID 10491573

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one?
The IUPAC name of 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one (CID 118938063) is 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one?
The canonical SMILES for 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one is [2H]c1ccccc1-c1nn(C)c(=O)c([2H])c1C(=C)OCC.
What is the InChIKey of 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one?
The InChIKey is VQNJJNZOAMXDGF-ZWFZLLPRSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-4-19-11(2)13-10-14(18)17(3)16-15(13)12-8-6-5-7-9-12/h5-10H,2,4H2,1,3H3/i8D,10D.
What are the key properties of 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one?
4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one has a molecular weight of 258.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-6-(2-deuteriophenyl)-5-(1-ethoxyethenyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 118938063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).