1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate

C14H12F2N2O3 — CID 47069427

IUPAC1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(C)n1)c1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-8(10-7-9(15)3-4-11(10)16)21-14(20)12-5-6-13(19)18(2)17-12/h3-8H,1-2H3
InChIKeyVMEWONOSLDRDBW-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.98
Rot. Bonds3

About 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate

1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 47069427) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID47069427
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(C)n1)c1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-8(10-7-9(15)3-4-11(10)16)21-14(20)12-5-6-13(19)18(2)17-12/h3-8H,1-2H3
InChIKeyVMEWONOSLDRDBW-UHFFFAOYSA-N
XLogP1.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate (CID 47069427) is 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate is CC(OC(=O)c1ccc(=O)n(C)n1)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is VMEWONOSLDRDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-8(10-7-9(15)3-4-11(10)16)21-14(20)12-5-6-13(19)18(2)17-12/h3-8H,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate?
1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 294.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 47069427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).