2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid

C6H4Br2N2O3 — CID 59574142

IUPAC2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid
SMILESO=C(O)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C6H4Br2N2O3/c7-3-1-9-10(2-4(11)12)6(13)5(3)8/h1H,2H2,(H,11,12)
InChIKeyYSLPYSMTLPLFPW-UHFFFAOYSA-N
MW311.92 g/mol
LogP0.85
Rot. Bonds2

About 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid

2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid (PubChem CID 59574142) has the molecular formula C6H4Br2N2O3 and a molecular weight of 311.92 g/mol. Its IUPAC name is 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid
PubChem CID59574142
Molecular FormulaC6H4Br2N2O3
Molecular Weight311.92 g/mol
Exact Mass309.86
IUPAC Name2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid
SMILESO=C(O)Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C6H4Br2N2O3/c7-3-1-9-10(2-4(11)12)6(13)5(3)8/h1H,2H2,(H,11,12)
InChIKeyYSLPYSMTLPLFPW-UHFFFAOYSA-N
XLogP0.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.92
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid?
The IUPAC name of 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid (CID 59574142) is 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid?
The canonical SMILES for 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid is O=C(O)Cn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid?
The InChIKey is YSLPYSMTLPLFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2N2O3/c7-3-1-9-10(2-4(11)12)6(13)5(3)8/h1H,2H2,(H,11,12).
What are the key properties of 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid?
2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid has a molecular weight of 311.92 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromo-6-oxopyridazin-1-yl)acetic acid is sourced from PubChem (CID 59574142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).