2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid

C10H14N2O4 — CID 69369250

IUPAC2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid
SMILESCOc1cc(C(=O)O)c(=O)n(C(C)(C)C)n1
InChIInChI=1S/C10H14N2O4/c1-10(2,3)12-8(13)6(9(14)15)5-7(11-12)16-4/h5H,1-4H3,(H,14,15)
InChIKeySCULQBGHLVRTQP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.71
Rot. Bonds2

About 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid

2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid (PubChem CID 69369250) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid
PubChem CID69369250
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid
SMILESCOc1cc(C(=O)O)c(=O)n(C(C)(C)C)n1
InChIInChI=1S/C10H14N2O4/c1-10(2,3)12-8(13)6(9(14)15)5-7(11-12)16-4/h5H,1-4H3,(H,14,15)
InChIKeySCULQBGHLVRTQP-UHFFFAOYSA-N
XLogP0.71
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid (CID 69369250) is 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid is COc1cc(C(=O)O)c(=O)n(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid?
The InChIKey is SCULQBGHLVRTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)12-8(13)6(9(14)15)5-7(11-12)16-4/h5H,1-4H3,(H,14,15).
What are the key properties of 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid?
2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methoxy-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 69369250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).