4-chloro-1-phenylpyridazin-1-ium-3,6-dione

C10H6ClN2O2+ — CID 78169532

IUPAC4-chloro-1-phenylpyridazin-1-ium-3,6-dione
SMILESO=C1N=[N+](c2ccccc2)C(=O)C=C1Cl
InChIInChI=1S/C10H6ClN2O2/c11-8-6-9(14)13(12-10(8)15)7-4-2-1-3-5-7/h1-6H/q+1
InChIKeyIQXKXDFTWLPVDG-UHFFFAOYSA-N
MW221.62 g/mol
LogP1.97
Rot. Bonds1

About 4-chloro-1-phenylpyridazin-1-ium-3,6-dione

4-chloro-1-phenylpyridazin-1-ium-3,6-dione (PubChem CID 78169532) has the molecular formula C10H6ClN2O2+ and a molecular weight of 221.62 g/mol. Its IUPAC name is 4-chloro-1-phenylpyridazin-1-ium-3,6-dione.

Molecular Properties

Compound Name4-chloro-1-phenylpyridazin-1-ium-3,6-dione
PubChem CID78169532
Molecular FormulaC10H6ClN2O2+
Molecular Weight221.62 g/mol
Exact Mass221.01
IUPAC Name4-chloro-1-phenylpyridazin-1-ium-3,6-dione
SMILESO=C1N=[N+](c2ccccc2)C(=O)C=C1Cl
InChIInChI=1S/C10H6ClN2O2/c11-8-6-9(14)13(12-10(8)15)7-4-2-1-3-5-7/h1-6H/q+1
InChIKeyIQXKXDFTWLPVDG-UHFFFAOYSA-N
XLogP1.97
TPSA49.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione
CID 76844959
2-phenylimidazo[5,1-c][1,2,4]triazol-2-ium-3-one
CID 20783542
2,5,5-triphenyl-4H-1,2,4-triazol-2-ium-3-one
CID 134871110
CID 151311701
CID 151311701
2-chlorocyclohepta-2,4,6-trien-1-one
CID 19691
4-chloro-1-phenylpyridin-1-ium chloride
CID 67835768
calcium;1,2-dichlorobenzene;diformate
CID 174875023
benzene;chlorobenzene
CID 159657667
azane;1,2-dichlorobenzene
CID 70584322
dichloro(diphenyl)silane
CID 6627
chlorobenzene;1,2-dichlorobenzene
CID 22250607
2,7-dichlorocyclohepta-2,4,6-trien-1-one
CID 101073282

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-phenylpyridazin-1-ium-3,6-dione?
The IUPAC name of 4-chloro-1-phenylpyridazin-1-ium-3,6-dione (CID 78169532) is 4-chloro-1-phenylpyridazin-1-ium-3,6-dione.
What is the SMILES notation for 4-chloro-1-phenylpyridazin-1-ium-3,6-dione?
The canonical SMILES for 4-chloro-1-phenylpyridazin-1-ium-3,6-dione is O=C1N=[N+](c2ccccc2)C(=O)C=C1Cl.
What is the InChIKey of 4-chloro-1-phenylpyridazin-1-ium-3,6-dione?
The InChIKey is IQXKXDFTWLPVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN2O2/c11-8-6-9(14)13(12-10(8)15)7-4-2-1-3-5-7/h1-6H/q+1.
What are the key properties of 4-chloro-1-phenylpyridazin-1-ium-3,6-dione?
4-chloro-1-phenylpyridazin-1-ium-3,6-dione has a molecular weight of 221.62 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-phenylpyridazin-1-ium-3,6-dione is sourced from PubChem (CID 78169532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).