[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate

C12H12N2O3 — CID 70432835

IUPAC[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C12H12N2O3/c1-8(15)17-10-4-2-9(3-5-10)11-6-7-12(16)14-13-11/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyATWUJHWAUCANHY-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.23
Rot. Bonds2

About [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate

[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate (PubChem CID 70432835) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate
PubChem CID70432835
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C12H12N2O3/c1-8(15)17-10-4-2-9(3-5-10)11-6-7-12(16)14-13-11/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyATWUJHWAUCANHY-UHFFFAOYSA-N
XLogP1.23
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate
CID 59706599
2-methoxyethyl N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamate
CID 12805018
tert-butyl N-[2-[[2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetyl]amino]ethyl]carbamate
CID 14884400
2-acetamido-3-methyl-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]butanamide
CID 102554949
3-[4-[(5R)-4-imino-5-methylheptoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 174590208
N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]pyridine-2-carboxamide
CID 70375040
(4-methylphenyl) acetate;zinc
CID 159589232
3-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 14099428
3-[3-fluoro-4-(5-hydroxy-2-methoxyphenyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137473956
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 118041982
3-[3-fluoro-4-(2-hydroxyphenyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137473738

Frequently Asked Questions

What is the IUPAC name of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate?
The IUPAC name of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate (CID 70432835) is [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate?
The canonical SMILES for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate is CC(=O)Oc1ccc(C2=NNC(=O)CC2)cc1.
What is the InChIKey of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate?
The InChIKey is ATWUJHWAUCANHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(15)17-10-4-2-9(3-5-10)11-6-7-12(16)14-13-11/h2-5H,6-7H2,1H3,(H,14,16).
What are the key properties of [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate?
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate has a molecular weight of 232.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate is sourced from PubChem (CID 70432835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).