2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid

C15H12N3O3+ — CID 156626132

IUPAC2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C[n+]1ccc(-c2ncco2)cn1
InChIInChI=1S/C15H11N3O3/c19-15(20)13-4-2-1-3-12(13)10-18-7-5-11(9-17-18)14-16-6-8-21-14/h1-9H,10H2/p+1
InChIKeyGGDHVKRRIXHYPM-UHFFFAOYSA-O
MW282.28 g/mol
LogP1.77
Rot. Bonds4

About 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid

2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid (PubChem CID 156626132) has the molecular formula C15H12N3O3+ and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid
PubChem CID156626132
Molecular FormulaC15H12N3O3+
Molecular Weight282.28 g/mol
Exact Mass282.09
IUPAC Name2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C[n+]1ccc(-c2ncco2)cn1
InChIInChI=1S/C15H11N3O3/c19-15(20)13-4-2-1-3-12(13)10-18-7-5-11(9-17-18)14-16-6-8-21-14/h1-9H,10H2/p+1
InChIKeyGGDHVKRRIXHYPM-UHFFFAOYSA-O
XLogP1.77
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
(1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate
CID 156626095
2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole
CID 139554989
2-[2-(1,3-oxazol-2-yl)phenyl]-2-oxoacetic acid
CID 117308845
3-methyl-2-(1,3-oxazol-2-yl)benzoic acid
CID 90411827
2-methyl-5-(1,3-oxazol-2-yl)benzoic acid
CID 170993673
CID 173358954
CID 173358954
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
benzaldehyde;2-phenyl-1,3-oxazole
CID 157335957
2-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107119917
2-prop-2-enylbenzoic acid
CID 2752991
2-ethylbenzoic acid;tungsten
CID 23518478

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid (CID 156626132) is 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1C[n+]1ccc(-c2ncco2)cn1.
What is the InChIKey of 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid?
The InChIKey is GGDHVKRRIXHYPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11N3O3/c19-15(20)13-4-2-1-3-12(13)10-18-7-5-11(9-17-18)14-16-6-8-21-14/h1-9H,10H2/p+1.
What are the key properties of 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid?
2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid has a molecular weight of 282.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid is sourced from PubChem (CID 156626132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).