2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid

C11H12F2N2O3 — CID 170791558

IUPAC2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnn(C2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C11H12F2N2O3/c12-11(13)4-1-7(2-5-11)15-9(16)8(10(17)18)3-6-14-15/h3,6-7H,1-2,4-5H2,(H,17,18)
InChIKeyPJYMNKSHURXLGK-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.69
Rot. Bonds2

About 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid

2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 170791558) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID170791558
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnn(C2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C11H12F2N2O3/c12-11(13)4-1-7(2-5-11)15-9(16)8(10(17)18)3-6-14-15/h3,6-7H,1-2,4-5H2,(H,17,18)
InChIKeyPJYMNKSHURXLGK-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid (CID 170791558) is 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid is O=C(O)c1ccnn(C2CCC(F)(F)CC2)c1=O.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is PJYMNKSHURXLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c12-11(13)4-1-7(2-5-11)15-9(16)8(10(17)18)3-6-14-15/h3,6-7H,1-2,4-5H2,(H,17,18).
What are the key properties of 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid?
2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 258.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 170791558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).