3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C13H15Cl2N3O2 — CID 70572990

IUPAC3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCOC(Cl)Cl)cc1
InChIInChI=1S/C13H15Cl2N3O2/c1-8-6-11(19)17-18-12(8)9-2-4-10(5-3-9)16-7-20-13(14)15/h2-5,8,13,16H,6-7H2,1H3,(H,17,19)
InChIKeyQBJVOXADGVLNBR-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.69
Rot. Bonds5

About 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70572990) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70572990
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCOC(Cl)Cl)cc1
InChIInChI=1S/C13H15Cl2N3O2/c1-8-6-11(19)17-18-12(8)9-2-4-10(5-3-9)16-7-20-13(14)15/h2-5,8,13,16H,6-7H2,1H3,(H,17,19)
InChIKeyQBJVOXADGVLNBR-UHFFFAOYSA-N
XLogP2.69
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 70572990) is 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(NCOC(Cl)Cl)cc1.
What is the InChIKey of 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is QBJVOXADGVLNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2/c1-8-6-11(19)17-18-12(8)9-2-4-10(5-3-9)16-7-20-13(14)15/h2-5,8,13,16H,6-7H2,1H3,(H,17,19).
What are the key properties of 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 316.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dichloromethoxymethylamino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70572990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).