1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one

C12H9Cl2FN2O — CID 82420490

IUPAC1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(CCl)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9Cl2FN2O/c1-7-4-12(18)11(6-13)16-17(7)8-2-3-10(15)9(14)5-8/h2-5H,6H2,1H3
InChIKeyVLOGTPCRVJERCW-UHFFFAOYSA-N
MW287.12 g/mol
LogP3.07
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one

1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one (PubChem CID 82420490) has the molecular formula C12H9Cl2FN2O and a molecular weight of 287.12 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
PubChem CID82420490
Molecular FormulaC12H9Cl2FN2O
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(CCl)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9Cl2FN2O/c1-7-4-12(18)11(6-13)16-17(7)8-2-3-10(15)9(14)5-8/h2-5H,6H2,1H3
InChIKeyVLOGTPCRVJERCW-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419439
3-(aminomethyl)-1-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 82421897
1-(4-chlorophenyl)-6-methyl-3-(propylaminomethyl)pyridazin-4-one
CID 82422160
3-(chloromethyl)-1-(2,5-dimethylphenyl)-6-methylpyridazin-4-one
CID 82420428
1-(3-chloro-4-fluorophenyl)-5-(2-hydroxypropan-2-yl)-2-methylpyridin-4-one
CID 82420472
2-[1-(3-chlorophenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419701
1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82420959
1-(4-chlorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82422165
1-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-2-methylpyridin-4-one
CID 82420457
3-(aminomethyl)-1-(2,4-dichlorophenyl)-6-methylpyridazin-4-one
CID 82419280
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419272

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one (CID 82420490) is 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one is Cc1cc(=O)c(CCl)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one?
The InChIKey is VLOGTPCRVJERCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O/c1-7-4-12(18)11(6-13)16-17(7)8-2-3-10(15)9(14)5-8/h2-5H,6H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one?
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one has a molecular weight of 287.12 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 82420490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).