1-tert-butyl-6-oxopyridazine-4-carboxylic acid

C9H12N2O3 — CID 84666779

IUPAC1-tert-butyl-6-oxopyridazine-4-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)O)cc1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)4-6(5-10-11)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyULYAMHQLNIUIME-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.70
Rot. Bonds1

About 1-tert-butyl-6-oxopyridazine-4-carboxylic acid

1-tert-butyl-6-oxopyridazine-4-carboxylic acid (PubChem CID 84666779) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-tert-butyl-6-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-oxopyridazine-4-carboxylic acid
PubChem CID84666779
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-tert-butyl-6-oxopyridazine-4-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)O)cc1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)4-6(5-10-11)8(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyULYAMHQLNIUIME-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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Related Compounds

1-Methyl-6-oxo-1,6-dihydropyridazine-4-carboxylic acid
CID 66617048
2-Tert-butyl-5-methyl-3-oxopyridazine-4-carboxylic acid
CID 12778305
2-Tert-butyl-3-oxopyridazine-4-carboxylic acid
CID 12778306
3-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 76975077
2-Methyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77076172
1-Ethyl-6-oxopyridazine-4-carboxylic acid
CID 84652941
6-Oxo-1-propylpyridazine-4-carboxylic acid
CID 84658338
6-Oxo-1-propan-2-ylpyridazine-4-carboxylic acid
CID 84658339
3-Methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548376
(E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548409
2-Ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548414
2-[(4-Methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 106548460

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-oxopyridazine-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-oxopyridazine-4-carboxylic acid (CID 84666779) is 1-tert-butyl-6-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-oxopyridazine-4-carboxylic acid is CC(C)(C)n1ncc(C(=O)O)cc1=O.
What is the InChIKey of 1-tert-butyl-6-oxopyridazine-4-carboxylic acid?
The InChIKey is ULYAMHQLNIUIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)11-7(12)4-6(5-10-11)8(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 1-tert-butyl-6-oxopyridazine-4-carboxylic acid?
1-tert-butyl-6-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 1-tert-butyl-6-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 84666779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).