4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid

C15H9N3O2 — CID 56949438

IUPAC4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)cc2)n2ncccc12
InChIInChI=1S/C15H9N3O2/c16-9-12-8-14(18-13(12)2-1-7-17-18)10-3-5-11(6-4-10)15(19)20/h1-8H,(H,19,20)
InChIKeyGBOOCFFMURBYGW-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.57
Rot. Bonds2

About 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid

4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid (PubChem CID 56949438) has the molecular formula C15H9N3O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid
PubChem CID56949438
Molecular FormulaC15H9N3O2
Molecular Weight263.26 g/mol
Exact Mass263.07
IUPAC Name4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)cc2)n2ncccc12
InChIInChI=1S/C15H9N3O2/c16-9-12-8-14(18-13(12)2-1-7-17-18)10-3-5-11(6-4-10)15(19)20/h1-8H,(H,19,20)
InChIKeyGBOOCFFMURBYGW-UHFFFAOYSA-N
XLogP2.57
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(7-tert-butyl-1-cyanoindolizin-3-yl)-2-hydroxybenzoic acid
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4-pyrimidin-2-ylbenzoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid?
The IUPAC name of 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid (CID 56949438) is 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid.
What is the SMILES notation for 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid?
The canonical SMILES for 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid is N#Cc1cc(-c2ccc(C(=O)O)cc2)n2ncccc12.
What is the InChIKey of 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid?
The InChIKey is GBOOCFFMURBYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2/c16-9-12-8-14(18-13(12)2-1-7-17-18)10-3-5-11(6-4-10)15(19)20/h1-8H,(H,19,20).
What are the key properties of 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid?
4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid has a molecular weight of 263.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyanopyrrolo[1,2-b]pyridazin-7-yl)benzoic acid is sourced from PubChem (CID 56949438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).