5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid

C13H20N2O3 — CID 62701383

IUPAC5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid
SMILESCc1nnc(OC(C)CC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-7(2)6-8(3)18-12-11(13(16)17)9(4)10(5)14-15-12/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyCVJUFEIBBSZDDV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.61
Rot. Bonds5

About 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid

5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid (PubChem CID 62701383) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid
PubChem CID62701383
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid
SMILESCc1nnc(OC(C)CC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-7(2)6-8(3)18-12-11(13(16)17)9(4)10(5)14-15-12/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyCVJUFEIBBSZDDV-UHFFFAOYSA-N
XLogP2.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid (CID 62701383) is 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid is Cc1nnc(OC(C)CC(C)C)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid?
The InChIKey is CVJUFEIBBSZDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7(2)6-8(3)18-12-11(13(16)17)9(4)10(5)14-15-12/h7-8H,6H2,1-5H3,(H,16,17).
What are the key properties of 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid?
5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carboxylic acid is sourced from PubChem (CID 62701383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).