3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one

C14H15ClN2O — CID 82420428

IUPAC3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one
SMILESCc1ccc(C)c(-n2nc(CCl)c(=O)cc2C)c1
InChIInChI=1S/C14H15ClN2O/c1-9-4-5-10(2)13(6-9)17-11(3)7-14(18)12(8-15)16-17/h4-7H,8H2,1-3H3
InChIKeyLFOVCUQJYYJKQQ-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.90
Rot. Bonds2

About 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one

3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one (PubChem CID 82420428) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one
PubChem CID82420428
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one
SMILESCc1ccc(C)c(-n2nc(CCl)c(=O)cc2C)c1
InChIInChI=1S/C14H15ClN2O/c1-9-4-5-10(2)13(6-9)17-11(3)7-14(18)12(8-15)16-17/h4-7H,8H2,1-3H3
InChIKeyLFOVCUQJYYJKQQ-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one (CID 82420428) is 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one is Cc1ccc(C)c(-n2nc(CCl)c(=O)cc2C)c1.
What is the InChIKey of 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one?
The InChIKey is LFOVCUQJYYJKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9-4-5-10(2)13(6-9)17-11(3)7-14(18)12(8-15)16-17/h4-7H,8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one?
3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one has a molecular weight of 262.74 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 82420428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).