1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one

C13H13ClN2O2 — CID 82419439

IUPAC1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
SMILESCc1ccc(-n2nc(CO)c(=O)cc2C)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-3-4-10(6-11(8)14)16-9(2)5-13(18)12(7-17)15-16/h3-6,17H,7H2,1-2H3
InChIKeySFXSMUPWQTVKPT-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.00
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one

1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one (PubChem CID 82419439) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
PubChem CID82419439
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
SMILESCc1ccc(-n2nc(CO)c(=O)cc2C)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-8-3-4-10(6-11(8)14)16-9(2)5-13(18)12(7-17)15-16/h3-6,17H,7H2,1-2H3
InChIKeySFXSMUPWQTVKPT-UHFFFAOYSA-N
XLogP2.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)pyridazin-4-one
CID 82419138
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419272
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490
3-(hydroxymethyl)-6-methyl-1-(2-methylphenyl)pyridazin-4-one
CID 82419602
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419409
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
2-[1-(3-chlorophenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419701
1-(4-chlorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82422165
1-(4-chlorophenyl)-6-methyl-3-(propylaminomethyl)pyridazin-4-one
CID 82422160
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430
1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82420959

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one (CID 82419439) is 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one is Cc1ccc(-n2nc(CO)c(=O)cc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one?
The InChIKey is SFXSMUPWQTVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-8-3-4-10(6-11(8)14)16-9(2)5-13(18)12(7-17)15-16/h3-6,17H,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one?
1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one has a molecular weight of 264.71 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 82419439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).