4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid

C11H7ClN2O3 — CID 53211818

IUPAC4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Cl)ccc2=O)cc1
InChIInChI=1S/C11H7ClN2O3/c12-9-5-6-10(15)14(13-9)8-3-1-7(2-4-8)11(16)17/h1-6H,(H,16,17)
InChIKeyOCXXOTPFLMHOLM-UHFFFAOYSA-N
MW250.64 g/mol
LogP1.58
Rot. Bonds2

About 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid

4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid (PubChem CID 53211818) has the molecular formula C11H7ClN2O3 and a molecular weight of 250.64 g/mol. Its IUPAC name is 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid
PubChem CID53211818
Molecular FormulaC11H7ClN2O3
Molecular Weight250.64 g/mol
Exact Mass250.01
IUPAC Name4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc(Cl)ccc2=O)cc1
InChIInChI=1S/C11H7ClN2O3/c12-9-5-6-10(15)14(13-9)8-3-1-7(2-4-8)11(16)17/h1-6H,(H,16,17)
InChIKeyOCXXOTPFLMHOLM-UHFFFAOYSA-N
XLogP1.58
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid?
The IUPAC name of 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid (CID 53211818) is 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid?
The canonical SMILES for 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid is O=C(O)c1ccc(-n2nc(Cl)ccc2=O)cc1.
What is the InChIKey of 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid?
The InChIKey is OCXXOTPFLMHOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O3/c12-9-5-6-10(15)14(13-9)8-3-1-7(2-4-8)11(16)17/h1-6H,(H,16,17).
What are the key properties of 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid?
4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid has a molecular weight of 250.64 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid is sourced from PubChem (CID 53211818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).