3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid

C11H6Br2N2O3 — CID 59574157

IUPAC3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc(Br)c(Br)c2=O)c1
InChIInChI=1S/C11H6Br2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-2-6(4-7)11(17)18/h1-5H,(H,17,18)
InChIKeyPTBFOSYFSCBSGS-UHFFFAOYSA-N
MW373.99 g/mol
LogP2.46
Rot. Bonds2

About 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid

3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid (PubChem CID 59574157) has the molecular formula C11H6Br2N2O3 and a molecular weight of 373.99 g/mol. Its IUPAC name is 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid
PubChem CID59574157
Molecular FormulaC11H6Br2N2O3
Molecular Weight373.99 g/mol
Exact Mass371.87
IUPAC Name3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc(Br)c(Br)c2=O)c1
InChIInChI=1S/C11H6Br2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-2-6(4-7)11(17)18/h1-5H,(H,17,18)
InChIKeyPTBFOSYFSCBSGS-UHFFFAOYSA-N
XLogP2.46
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.99
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574768
3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid
CID 105486390
3-(5-iodoindazol-1-yl)benzoic acid
CID 57432097
3-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)benzoic acid
CID 82586390
3-(5-phenylpyrazol-1-yl)benzoic acid
CID 16773226
acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
CID 143248982
3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid
CID 58156756
4-bromo-2-(3-fluorophenyl)-5-methylpyridazin-3-one
CID 13187397
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
CID 690729
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid?
The IUPAC name of 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid (CID 59574157) is 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid.
What is the SMILES notation for 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid?
The canonical SMILES for 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid is O=C(O)c1cccc(-n2ncc(Br)c(Br)c2=O)c1.
What is the InChIKey of 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid?
The InChIKey is PTBFOSYFSCBSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-2-6(4-7)11(17)18/h1-5H,(H,17,18).
What are the key properties of 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid?
3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid has a molecular weight of 373.99 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid is sourced from PubChem (CID 59574157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).