5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid

C13H20N2O3 — CID 62702416

IUPAC5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid
SMILESCc1nnc(OCCCC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-8(2)6-5-7-18-12-11(13(16)17)9(3)10(4)14-15-12/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyBDXPOYDXYZDXNA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.61
Rot. Bonds6

About 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid

5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid (PubChem CID 62702416) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid
PubChem CID62702416
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid
SMILESCc1nnc(OCCCC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-8(2)6-5-7-18-12-11(13(16)17)9(3)10(4)14-15-12/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyBDXPOYDXYZDXNA-UHFFFAOYSA-N
XLogP2.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid (CID 62702416) is 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid is Cc1nnc(OCCCC(C)C)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid?
The InChIKey is BDXPOYDXYZDXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8(2)6-5-7-18-12-11(13(16)17)9(3)10(4)14-15-12/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid?
5,6-dimethyl-3-(4-methylpentoxy)pyridazine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.61, 6 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-methylpentoxy)pyridazine-4-carboxylic acid is sourced from PubChem (CID 62702416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).