methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate

C14H10F2N2O5 — CID 58072226

IUPACmethyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C14H10F2N2O5/c1-7-6-18(17-10(11(7)19)13(20)21-2)8-4-3-5-9-12(8)23-14(15,16)22-9/h3-6H,1-2H3
InChIKeyAPHBFBJTBCJORT-UHFFFAOYSA-N
MW324.24 g/mol
LogP1.65
Rot. Bonds2

About methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate

methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 58072226) has the molecular formula C14H10F2N2O5 and a molecular weight of 324.24 g/mol. Its IUPAC name is methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate
PubChem CID58072226
Molecular FormulaC14H10F2N2O5
Molecular Weight324.24 g/mol
Exact Mass324.06
IUPAC Namemethyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C14H10F2N2O5/c1-7-6-18(17-10(11(7)19)13(20)21-2)8-4-3-5-9-12(8)23-14(15,16)22-9/h3-6H,1-2H3
InChIKeyAPHBFBJTBCJORT-UHFFFAOYSA-N
XLogP1.65
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate (CID 58072226) is methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc3c2OC(F)(F)O3)cc(C)c1=O.
What is the InChIKey of methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is APHBFBJTBCJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O5/c1-7-6-18(17-10(11(7)19)13(20)21-2)8-4-3-5-9-12(8)23-14(15,16)22-9/h3-6H,1-2H3.
What are the key properties of methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate?
methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 324.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 58072226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).