1-bromo-6-oxopyridazine-3-carboxylic acid

C5H3BrN2O3 — CID 150434130

IUPAC1-bromo-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Br)n1
InChIInChI=1S/C5H3BrN2O3/c6-8-4(9)2-1-3(7-8)5(10)11/h1-2H,(H,10,11)
InChIKeyHKKBHPNTBRHLFS-UHFFFAOYSA-N
MW218.99 g/mol
LogP0.10
Rot. Bonds1

About 1-bromo-6-oxopyridazine-3-carboxylic acid

1-bromo-6-oxopyridazine-3-carboxylic acid (PubChem CID 150434130) has the molecular formula C5H3BrN2O3 and a molecular weight of 218.99 g/mol. Its IUPAC name is 1-bromo-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-bromo-6-oxopyridazine-3-carboxylic acid
PubChem CID150434130
Molecular FormulaC5H3BrN2O3
Molecular Weight218.99 g/mol
Exact Mass217.93
IUPAC Name1-bromo-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Br)n1
InChIInChI=1S/C5H3BrN2O3/c6-8-4(9)2-1-3(7-8)5(10)11/h1-2H,(H,10,11)
InChIKeyHKKBHPNTBRHLFS-UHFFFAOYSA-N
XLogP0.10
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.99
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 16771713
1-(3-methylbutan-2-yl)-6-oxopyridazine-3-carboxylic acid
CID 127019977
6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 28603373
1-but-3-en-2-yl-6-oxopyridazine-3-carboxylic acid
CID 114695954
1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridazine-3-carboxylic acid
CID 172536115
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
1-(oxan-4-yl)-6-oxopyridazine-3-carboxylic acid
CID 114695894
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 114696003
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 106438934
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-bromo-6-oxopyridazine-3-carboxylic acid (CID 150434130) is 1-bromo-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-bromo-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-bromo-6-oxopyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(Br)n1.
What is the InChIKey of 1-bromo-6-oxopyridazine-3-carboxylic acid?
The InChIKey is HKKBHPNTBRHLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O3/c6-8-4(9)2-1-3(7-8)5(10)11/h1-2H,(H,10,11).
What are the key properties of 1-bromo-6-oxopyridazine-3-carboxylic acid?
1-bromo-6-oxopyridazine-3-carboxylic acid has a molecular weight of 218.99 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 150434130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).