1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone

C12H9ClN2O3 — CID 87328846

IUPAC1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone
SMILESCC(=O)c1cccc(Oc2ccc(Cl)[n+]([O-])n2)c1
InChIInChI=1S/C12H9ClN2O3/c1-8(16)9-3-2-4-10(7-9)18-12-6-5-11(13)15(17)14-12/h2-7H,1H3
InChIKeyMTFYOQBLRUJTNZ-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.36
Rot. Bonds3

About 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone

1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone (PubChem CID 87328846) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone
PubChem CID87328846
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone
SMILESCC(=O)c1cccc(Oc2ccc(Cl)[n+]([O-])n2)c1
InChIInChI=1S/C12H9ClN2O3/c1-8(16)9-3-2-4-10(7-9)18-12-6-5-11(13)15(17)14-12/h2-7H,1H3
InChIKeyMTFYOQBLRUJTNZ-UHFFFAOYSA-N
XLogP2.36
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone 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

1-(3-hydroperoxyphenyl)ethanone
CID 21289599
1-[3-(2-aminophenoxy)phenyl]ethanone
CID 154186967
(3-acetylphenyl) carbonochloridate
CID 13097700
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
1-[2-(3-chloro-4-propan-2-yloxyphenoxy)quinolin-6-yl]ethanone
CID 68759980
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
ethyl 2-(3-acetylphenoxy)pyridine-4-carboxylate
CID 71668879
4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
CID 79167595
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
methyl 3-[(6-chloro-2-pyridinyl)oxy]benzoate
CID 3784687

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone?
The IUPAC name of 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone (CID 87328846) is 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone?
The canonical SMILES for 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone is CC(=O)c1cccc(Oc2ccc(Cl)[n+]([O-])n2)c1.
What is the InChIKey of 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone?
The InChIKey is MTFYOQBLRUJTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-8(16)9-3-2-4-10(7-9)18-12-6-5-11(13)15(17)14-12/h2-7H,1H3.
What are the key properties of 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone?
1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone has a molecular weight of 264.67 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-1-oxidopyridazin-1-ium-3-yl)oxyphenyl]ethanone is sourced from PubChem (CID 87328846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).