7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one

C19H13ClN3O2+ — CID 110273215

IUPAC7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one
SMILESO=c1c(-c2ccccc2)c(O)[n+](-c2ccccc2)c2ccc(Cl)nn12
InChIInChI=1S/C19H12ClN3O2/c20-15-11-12-16-22(14-9-5-2-6-10-14)18(24)17(19(25)23(16)21-15)13-7-3-1-4-8-13/h1-12H/p+1
InChIKeyLUGCZXZEYKPDKI-UHFFFAOYSA-O
MW350.79 g/mol
LogP3.00
Rot. Bonds2

About 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one

7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one (PubChem CID 110273215) has the molecular formula C19H13ClN3O2+ and a molecular weight of 350.79 g/mol. Its IUPAC name is 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one.

Molecular Properties

Compound Name7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one
PubChem CID110273215
Molecular FormulaC19H13ClN3O2+
Molecular Weight350.79 g/mol
Exact Mass350.07
IUPAC Name7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one
SMILESO=c1c(-c2ccccc2)c(O)[n+](-c2ccccc2)c2ccc(Cl)nn12
InChIInChI=1S/C19H12ClN3O2/c20-15-11-12-16-22(14-9-5-2-6-10-14)18(24)17(19(25)23(16)21-15)13-7-3-1-4-8-13/h1-12H/p+1
InChIKeyLUGCZXZEYKPDKI-UHFFFAOYSA-O
XLogP3.00
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 5045906
7-methyl-1-(4-methylphenyl)-4-oxo-3-phenylpyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 825117
3-benzyl-7-chloro-2-hydroxy-1-(2-methylpropyl)pyrimido[1,2-b]pyridazin-1-ium-4-one
CID 825221
3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 110273567
6-(6-chloro-3-pyridinyl)-1-ethyl-2-hydroxy-3-phenyl-6,8-dihydro-[1,3]thiazolo[3,4-a]pyrimidin-1-ium-4-one
CID 118912484
1,3-dibenzylpteridine-2,4-dione
CID 13328593
6-chloro-3-phenylimidazo[1,2-b]pyridazine;6-chloro-3-pyridin-3-ylimidazo[1,2-b]pyridazine
CID 167431604
6-chloro-1-methyl-2-phenylimidazo[1,2-b]pyridazin-1-ium iodide
CID 71394395
5-ethyl-6-hydroxy-1,2,3-triphenylpyrimidin-1-ium-4-one
CID 1037172
6-chloro-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 44822384
1-chloro-5-methyl-4-phenylpyrazole-3-carboxylic acid
CID 134587124
5-hydroxy-2-methyl-4,6-diphenylpyridazin-3-one
CID 54677994

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one?
The IUPAC name of 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one (CID 110273215) is 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one.
What is the SMILES notation for 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one?
The canonical SMILES for 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one is O=c1c(-c2ccccc2)c(O)[n+](-c2ccccc2)c2ccc(Cl)nn12.
What is the InChIKey of 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one?
The InChIKey is LUGCZXZEYKPDKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H12ClN3O2/c20-15-11-12-16-22(14-9-5-2-6-10-14)18(24)17(19(25)23(16)21-15)13-7-3-1-4-8-13/h1-12H/p+1.
What are the key properties of 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one?
7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one has a molecular weight of 350.79 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-hydroxy-1,3-diphenylpyrimido[1,2-b]pyridazin-1-ium-4-one is sourced from PubChem (CID 110273215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).