methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate

C13H11ClN2O4 — CID 2745055

IUPACmethyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Cl)c2)cc(OC)c1=O
InChIInChI=1S/C13H11ClN2O4/c1-19-10-7-16(9-5-3-4-8(14)6-9)15-11(12(10)17)13(18)20-2/h3-7H,1-2H3
InChIKeyHVLUMWLEFYTJLV-UHFFFAOYSA-N
MW294.69 g/mol
LogP1.68
Rot. Bonds3

About methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate

methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate (PubChem CID 2745055) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
PubChem CID2745055
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Namemethyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Cl)c2)cc(OC)c1=O
InChIInChI=1S/C13H11ClN2O4/c1-19-10-7-16(9-5-3-4-8(14)6-9)15-11(12(10)17)13(18)20-2/h3-7H,1-2H3
InChIKeyHVLUMWLEFYTJLV-UHFFFAOYSA-N
XLogP1.68
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate (CID 2745055) is methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc(Cl)c2)cc(OC)c1=O.
What is the InChIKey of methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The InChIKey is HVLUMWLEFYTJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-19-10-7-16(9-5-3-4-8(14)6-9)15-11(12(10)17)13(18)20-2/h3-7H,1-2H3.
What are the key properties of methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate has a molecular weight of 294.69 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chlorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2745055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).