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

C12H18N2O3 — CID 62702073

IUPAC5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid
SMILESCc1nnc(OCCC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C12H18N2O3/c1-7(2)5-6-17-11-10(12(15)16)8(3)9(4)13-14-11/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyNEWWCIAWPADBBZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.22
Rot. Bonds5

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

5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid (PubChem CID 62702073) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid
PubChem CID62702073
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid
SMILESCc1nnc(OCCC(C)C)c(C(=O)O)c1C
InChIInChI=1S/C12H18N2O3/c1-7(2)5-6-17-11-10(12(15)16)8(3)9(4)13-14-11/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyNEWWCIAWPADBBZ-UHFFFAOYSA-N
XLogP2.22
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.22
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-(3-methylbutoxy)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid (CID 62702073) is 5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid is Cc1nnc(OCCC(C)C)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid?
The InChIKey is NEWWCIAWPADBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7(2)5-6-17-11-10(12(15)16)8(3)9(4)13-14-11/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid?
5,6-dimethyl-3-(3-methylbutoxy)pyridazine-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.22, 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-(3-methylbutoxy)pyridazine-4-carboxylic acid is sourced from PubChem (CID 62702073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).