6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one

C13H13ClN2O4 — CID 82420697

IUPAC6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one
SMILESCOc1ccc(OC)c(-n2nc(CCl)c(O)cc2=O)c1
InChIInChI=1S/C13H13ClN2O4/c1-19-8-3-4-12(20-2)10(5-8)16-13(18)6-11(17)9(7-14)15-16/h3-6,17H,7H2,1-2H3
InChIKeyXZXNLATYLVSASC-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.69
Rot. Bonds4

About 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one

6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one (PubChem CID 82420697) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one
PubChem CID82420697
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one
SMILESCOc1ccc(OC)c(-n2nc(CCl)c(O)cc2=O)c1
InChIInChI=1S/C13H13ClN2O4/c1-19-8-3-4-12(20-2)10(5-8)16-13(18)6-11(17)9(7-14)15-16/h3-6,17H,7H2,1-2H3
InChIKeyXZXNLATYLVSASC-UHFFFAOYSA-N
XLogP1.69
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethoxyphenyl)-6-(ethylaminomethyl)-5-hydroxypyridazin-3-one
CID 82420696
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420509
2-[1-(2,4-dimethoxyphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
CID 82422065
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(methylaminomethyl)pyridazin-3-one
CID 82420505
5-hydroxy-6-(hydroxymethyl)-2-(2-methoxyphenyl)pyridazin-3-one
CID 82419462
1-(2,5-dimethoxyphenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420726
5-(chloromethyl)-1-(2,5-dimethoxyphenyl)tetrazole
CID 43134747
1-(2,5-dimethoxyphenyl)-6-methyl-3-(methylaminomethyl)pyridazin-4-one
CID 82420725
2-[1-(2,5-dimethoxyphenyl)-6-methyl-4-oxopyridazin-3-yl]acetonitrile
CID 82420730
1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39375252
1-(2,5-dimethoxyphenyl)-5-methylpyrazol-4-amine
CID 82466679
[1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760277

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one?
The IUPAC name of 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one (CID 82420697) is 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one.
What is the SMILES notation for 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one?
The canonical SMILES for 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one is COc1ccc(OC)c(-n2nc(CCl)c(O)cc2=O)c1.
What is the InChIKey of 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one?
The InChIKey is XZXNLATYLVSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-19-8-3-4-12(20-2)10(5-8)16-13(18)6-11(17)9(7-14)15-16/h3-6,17H,7H2,1-2H3.
What are the key properties of 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one?
6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one has a molecular weight of 296.71 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-(2,5-dimethoxyphenyl)-5-hydroxypyridazin-3-one is sourced from PubChem (CID 82420697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).