1-tert-butyl-6-oxopyridazine-3-carboxylic acid

C9H12N2O3 — CID 28603378

IUPAC1-tert-butyl-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)(C)n1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)5-4-6(10-11)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyRSDIRNJYNQANPD-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.70
Rot. Bonds1

About 1-tert-butyl-6-oxopyridazine-3-carboxylic acid

1-tert-butyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 28603378) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-tert-butyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-oxopyridazine-3-carboxylic acid
PubChem CID28603378
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-tert-butyl-6-oxopyridazine-3-carboxylic acid
SMILESCC(C)(C)n1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)5-4-6(10-11)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyRSDIRNJYNQANPD-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 1-tert-butyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-oxopyridazine-3-carboxylic acid (CID 28603378) is 1-tert-butyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-oxopyridazine-3-carboxylic acid is CC(C)(C)n1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-tert-butyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is RSDIRNJYNQANPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)5-4-6(10-11)8(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 1-tert-butyl-6-oxopyridazine-3-carboxylic acid?
1-tert-butyl-6-oxopyridazine-3-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 1-tert-butyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 28603378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).