4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one

C14H15ClN2O2 — CID 82444338

IUPAC4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one
SMILESCCOc1ccc(-c2cc(CCl)c(=O)n(C)n2)cc1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-12-6-4-10(5-7-12)13-8-11(9-15)14(18)17(2)16-13/h4-8H,3,9H2,1-2H3
InChIKeySKTBYTSOKOEAKM-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.58
Rot. Bonds4

About 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one

4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one (PubChem CID 82444338) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one
PubChem CID82444338
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one
SMILESCCOc1ccc(-c2cc(CCl)c(=O)n(C)n2)cc1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-12-6-4-10(5-7-12)13-8-11(9-15)14(18)17(2)16-13/h4-8H,3,9H2,1-2H3
InChIKeySKTBYTSOKOEAKM-UHFFFAOYSA-N
XLogP2.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-2-methyl-4-(methylaminomethyl)pyridazin-3-one
CID 82444331
6-(4-ethoxyphenyl)-2-methyl-3-oxopyridazine-4-carbaldehyde
CID 82444330
4-(chloromethyl)-2-methyl-6-(3-propoxyphenyl)pyridazin-3-one
CID 82444242
6-(4-ethoxyphenyl)-2-methylpyridazin-3-one
CID 7660164
4-(chloromethyl)-2-ethyl-6-(4-propoxyphenyl)pyridazin-3-one
CID 82445160
4-(chloromethyl)-6-(4-methoxy-3-methylphenyl)-2-methylpyridazin-3-one
CID 82444490
4-(chloromethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446854
4-(hydroxymethyl)-6-(4-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444297
3-(chloromethyl)-6-(4-ethoxyphenyl)-1-methylpyridin-2-one
CID 82517951
2-methyl-4-(methylaminomethyl)-6-(4-propan-2-yloxyphenyl)pyridazin-3-one
CID 82444356
4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole
CID 39095673
4-amino-6-(4-ethoxyphenyl)-2-propylpyridazin-3-one
CID 82467559

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one?
The IUPAC name of 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one (CID 82444338) is 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one?
The canonical SMILES for 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one is CCOc1ccc(-c2cc(CCl)c(=O)n(C)n2)cc1.
What is the InChIKey of 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one?
The InChIKey is SKTBYTSOKOEAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-19-12-6-4-10(5-7-12)13-8-11(9-15)14(18)17(2)16-13/h4-8H,3,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one?
4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one has a molecular weight of 278.74 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-(4-ethoxyphenyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 82444338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).