5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid

C6H5BrN2O3 — CID 84696281

IUPAC5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c(Br)c1=O
InChIInChI=1S/C6H5BrN2O3/c1-9-5(10)4(7)3(2-8-9)6(11)12/h2H,1H3,(H,11,12)
InChIKeyBUVUTJGUNNBSQI-UHFFFAOYSA-N
MW233.02 g/mol
LogP0.24
Rot. Bonds1

About 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid

5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid (PubChem CID 84696281) has the molecular formula C6H5BrN2O3 and a molecular weight of 233.02 g/mol. Its IUPAC name is 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid
PubChem CID84696281
Molecular FormulaC6H5BrN2O3
Molecular Weight233.02 g/mol
Exact Mass231.95
IUPAC Name5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c(Br)c1=O
InChIInChI=1S/C6H5BrN2O3/c1-9-5(10)4(7)3(2-8-9)6(11)12/h2H,1H3,(H,11,12)
InChIKeyBUVUTJGUNNBSQI-UHFFFAOYSA-N
XLogP0.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid?
The IUPAC name of 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid (CID 84696281) is 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid is Cn1ncc(C(=O)O)c(Br)c1=O.
What is the InChIKey of 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid?
The InChIKey is BUVUTJGUNNBSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O3/c1-9-5(10)4(7)3(2-8-9)6(11)12/h2H,1H3,(H,11,12).
What are the key properties of 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid?
5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid has a molecular weight of 233.02 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-6-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 84696281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).