3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride

C13H11ClN2O3 — CID 82446389

IUPAC3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride
SMILESCOc1ccc(C)cc1-c1cc(C(=O)Cl)c(=O)[nH]n1
InChIInChI=1S/C13H11ClN2O3/c1-7-3-4-11(19-2)8(5-7)10-6-9(12(14)17)13(18)16-15-10/h3-6H,1-2H3,(H,16,18)
InChIKeyGAORCJDGQOLMHK-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.13
Rot. Bonds3

About 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride

3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride (PubChem CID 82446389) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride
PubChem CID82446389
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride
SMILESCOc1ccc(C)cc1-c1cc(C(=O)Cl)c(=O)[nH]n1
InChIInChI=1S/C13H11ClN2O3/c1-7-3-4-11(19-2)8(5-7)10-6-9(12(14)17)13(18)16-15-10/h3-6H,1-2H3,(H,16,18)
InChIKeyGAORCJDGQOLMHK-UHFFFAOYSA-N
XLogP2.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-3-(2-methoxy-5-methylphenyl)-1H-pyridazin-6-one
CID 82446377
3-(2-methoxy-5-methylphenyl)-5-(methylaminomethyl)-1H-pyridazin-6-one
CID 82446366
3-[3-(2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]propanoic acid
CID 82121422
3-(2,4-dimethoxyphenyl)-6-oxo-1H-pyridazine-5-carbohydrazide
CID 82446236
3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
CID 82445899
4-(2-methoxy-5-methylphenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 28799435
3-(5-chloro-2-methoxyphenyl)-5-(2-hydroxypropan-2-yl)-1H-pyridazin-6-one
CID 82446409
3-(2-methoxy-5-methylphenyl)-1H-indazole-6-carboxylic acid
CID 39218703
3-(5-chloro-2-methoxyphenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
CID 82446407
5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 83583893
6-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxylic acid
CID 82294071
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride (CID 82446389) is 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride is COc1ccc(C)cc1-c1cc(C(=O)Cl)c(=O)[nH]n1.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride?
The InChIKey is GAORCJDGQOLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-7-3-4-11(19-2)8(5-7)10-6-9(12(14)17)13(18)16-15-10/h3-6H,1-2H3,(H,16,18).
What are the key properties of 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride?
3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride has a molecular weight of 278.70 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride is sourced from PubChem (CID 82446389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).