1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride

C14H13ClN2O4 — CID 82419046

IUPAC1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
SMILESCOc1ccc(-n2nc(C(=O)Cl)c(=O)cc2C)cc1OC
InChIInChI=1S/C14H13ClN2O4/c1-8-6-10(18)13(14(15)19)16-17(8)9-4-5-11(20-2)12(7-9)21-3/h4-7H,1-3H3
InChIKeyUBEOCMVTGSRCFP-UHFFFAOYSA-N
MW308.72 g/mol
LogP1.94
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride

1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride (PubChem CID 82419046) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
PubChem CID82419046
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
SMILESCOc1ccc(-n2nc(C(=O)Cl)c(=O)cc2C)cc1OC
InChIInChI=1S/C14H13ClN2O4/c1-8-6-10(18)13(14(15)19)16-17(8)9-4-5-11(20-2)12(7-9)21-3/h4-7H,1-3H3
InChIKeyUBEOCMVTGSRCFP-UHFFFAOYSA-N
XLogP1.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82419537
1-(3,4-dimethoxyphenyl)-6-methoxy-4-oxopyridazine-3-carboxylic acid
CID 50928021
1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridine-3-carbonyl chloride
CID 82419028
3-acetyl-1-(3,4-dimethylphenyl)-6-methylpyridazin-4-one
CID 82421210
N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9191963
3-acetyl-1-(5-chloro-2-methoxyphenyl)-6-methylpyridazin-4-one
CID 82420543
3-acetyl-1-(2-methoxy-5-methylphenyl)-6-methylpyridazin-4-one
CID 82420636
1-(4-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8530886
1-(4-chlorophenyl)-N'-(4-ethoxy-3-methoxybenzoyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 25441787
1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
CID 82420534
4-(1-chloroethenyl)-2-(3,4-dimethoxyphenyl)-6-methylpyridazin-3-one
CID 138580198
1-(2,4-difluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82421548

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride (CID 82419046) is 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride is COc1ccc(-n2nc(C(=O)Cl)c(=O)cc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride?
The InChIKey is UBEOCMVTGSRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-8-6-10(18)13(14(15)19)16-17(8)9-4-5-11(20-2)12(7-9)21-3/h4-7H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride?
1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride has a molecular weight of 308.72 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride is sourced from PubChem (CID 82419046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).