3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C13H15ClN2O4 — CID 137378025

IUPAC3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCOc1c(C2=NNC(=O)CC2C)ccc(O)c1Cl
InChIInChI=1S/C13H15ClN2O4/c1-7-5-10(18)15-16-12(7)8-3-4-9(17)11(14)13(8)20-6-19-2/h3-4,7,17H,5-6H2,1-2H3,(H,15,18)
InChIKeyLNOVLRNSVFIEMY-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.89
Rot. Bonds4

About 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137378025) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137378025
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCOc1c(C2=NNC(=O)CC2C)ccc(O)c1Cl
InChIInChI=1S/C13H15ClN2O4/c1-7-5-10(18)15-16-12(7)8-3-4-9(17)11(14)13(8)20-6-19-2/h3-4,7,17H,5-6H2,1-2H3,(H,15,18)
InChIKeyLNOVLRNSVFIEMY-UHFFFAOYSA-N
XLogP1.89
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137378025) is 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COCOc1c(C2=NNC(=O)CC2C)ccc(O)c1Cl.
What is the InChIKey of 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is LNOVLRNSVFIEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-7-5-10(18)15-16-12(7)8-3-4-9(17)11(14)13(8)20-6-19-2/h3-4,7,17H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 298.73 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-hydroxy-2-(methoxymethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137378025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).