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

C11H6Cl2N2O3 — CID 720228

IUPAC4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C11H6Cl2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-6(2-4-7)11(17)18/h1-5H,(H,17,18)
InChIKeyPAXANYFYBRBZOE-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.24
Rot. Bonds2

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

4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid (PubChem CID 720228) has the molecular formula C11H6Cl2N2O3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid
PubChem CID720228
Molecular FormulaC11H6Cl2N2O3
Molecular Weight285.09 g/mol
Exact Mass283.98
IUPAC Name4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C11H6Cl2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-6(2-4-7)11(17)18/h1-5H,(H,17,18)
InChIKeyPAXANYFYBRBZOE-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid?
The IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid (CID 720228) is 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid?
The canonical SMILES for 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid is O=C(O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid?
The InChIKey is PAXANYFYBRBZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O3/c12-8-5-14-15(10(16)9(8)13)7-3-1-6(2-4-7)11(17)18/h1-5H,(H,17,18).
What are the key properties of 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid?
4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid has a molecular weight of 285.09 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoic acid is sourced from PubChem (CID 720228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).