methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate

C12H9ClN2O3 — CID 129057278

IUPACmethyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(=O)[nH]nc2Cl)c1
InChIInChI=1S/C12H9ClN2O3/c1-18-12(17)8-4-2-3-7(5-8)9-6-10(16)14-15-11(9)13/h2-6H,1H3,(H,14,16)
InChIKeyFUAPEPIBYAIKRV-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.88
Rot. Bonds2

About methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate

methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate (PubChem CID 129057278) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate
PubChem CID129057278
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Namemethyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(=O)[nH]nc2Cl)c1
InChIInChI=1S/C12H9ClN2O3/c1-18-12(17)8-4-2-3-7(5-8)9-6-10(16)14-15-11(9)13/h2-6H,1H3,(H,14,16)
InChIKeyFUAPEPIBYAIKRV-UHFFFAOYSA-N
XLogP1.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate
CID 129057361
methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate
CID 176705539
methyl 6-oxo-4-phenyl-1H-pyridazine-3-carboxylate
CID 177237399
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzoate
CID 43404072
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53227079
methyl 3-pyridin-4-ylbenzoate
CID 5152687
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-quinolin-8-ylbenzoate
CID 4189037

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate?
The IUPAC name of methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate (CID 129057278) is methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate.
What is the SMILES notation for methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate?
The canonical SMILES for methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate is COC(=O)c1cccc(-c2cc(=O)[nH]nc2Cl)c1.
What is the InChIKey of methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate?
The InChIKey is FUAPEPIBYAIKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-18-12(17)8-4-2-3-7(5-8)9-6-10(16)14-15-11(9)13/h2-6H,1H3,(H,14,16).
What are the key properties of methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate?
methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate has a molecular weight of 264.67 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate is sourced from PubChem (CID 129057278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).