3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid

C12H9BrN2O3 — CID 102766189

IUPAC3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ncccc2=O)c(Br)c1
InChIInChI=1S/C12H9BrN2O3/c13-10-6-8(12(17)18)3-4-9(10)7-15-11(16)2-1-5-14-15/h1-6H,7H2,(H,17,18)
InChIKeyNBNFVALGMZXXSG-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.75
Rot. Bonds3

About 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid

3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid (PubChem CID 102766189) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
PubChem CID102766189
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ncccc2=O)c(Br)c1
InChIInChI=1S/C12H9BrN2O3/c13-10-6-8(12(17)18)3-4-9(10)7-15-11(16)2-1-5-14-15/h1-6H,7H2,(H,17,18)
InChIKeyNBNFVALGMZXXSG-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid (CID 102766189) is 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ncccc2=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid?
The InChIKey is NBNFVALGMZXXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-10-6-8(12(17)18)3-4-9(10)7-15-11(16)2-1-5-14-15/h1-6H,7H2,(H,17,18).
What are the key properties of 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid?
3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid has a molecular weight of 309.12 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102766189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).