2-tert-butyl-3-oxopyridazine-4-carboxylic acid

C9H12N2O3 — CID 12778306

IUPAC2-tert-butyl-3-oxopyridazine-4-carboxylic acid
SMILESCC(C)(C)n1nccc(C(=O)O)c1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)6(8(13)14)4-5-10-11/h4-5H,1-3H3,(H,13,14)
InChIKeyGKXJQUNQENFCFI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.70
Rot. Bonds1

About 2-tert-butyl-3-oxopyridazine-4-carboxylic acid

2-tert-butyl-3-oxopyridazine-4-carboxylic acid (PubChem CID 12778306) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-tert-butyl-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-oxopyridazine-4-carboxylic acid
PubChem CID12778306
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-tert-butyl-3-oxopyridazine-4-carboxylic acid
SMILESCC(C)(C)n1nccc(C(=O)O)c1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)6(8(13)14)4-5-10-11/h4-5H,1-3H3,(H,13,14)
InChIKeyGKXJQUNQENFCFI-UHFFFAOYSA-N
XLogP0.70
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-oxopyridazine-4-carboxylic acid (CID 12778306) is 2-tert-butyl-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-oxopyridazine-4-carboxylic acid is CC(C)(C)n1nccc(C(=O)O)c1=O.
What is the InChIKey of 2-tert-butyl-3-oxopyridazine-4-carboxylic acid?
The InChIKey is GKXJQUNQENFCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)6(8(13)14)4-5-10-11/h4-5H,1-3H3,(H,13,14).
What are the key properties of 2-tert-butyl-3-oxopyridazine-4-carboxylic acid?
2-tert-butyl-3-oxopyridazine-4-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 12778306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).