1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione

C10H6ClN2O2+ — CID 76844959

IUPAC1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione
SMILESO=C1C=CC(=O)[N+](c2ccc(Cl)cc2)=N1
InChIInChI=1S/C10H6ClN2O2/c11-7-1-3-8(4-2-7)13-10(15)6-5-9(14)12-13/h1-6H/q+1
InChIKeyGQCSZWPZYJVYHA-UHFFFAOYSA-N
MW221.62 g/mol
LogP2.06
Rot. Bonds1

About 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione

1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione (PubChem CID 76844959) has the molecular formula C10H6ClN2O2+ and a molecular weight of 221.62 g/mol. Its IUPAC name is 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione
PubChem CID76844959
Molecular FormulaC10H6ClN2O2+
Molecular Weight221.62 g/mol
Exact Mass221.01
IUPAC Name1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione
SMILESO=C1C=CC(=O)[N+](c2ccc(Cl)cc2)=N1
InChIInChI=1S/C10H6ClN2O2/c11-7-1-3-8(4-2-7)13-10(15)6-5-9(14)12-13/h1-6H/q+1
InChIKeyGQCSZWPZYJVYHA-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione?
The IUPAC name of 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione (CID 76844959) is 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione is O=C1C=CC(=O)[N+](c2ccc(Cl)cc2)=N1.
What is the InChIKey of 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione?
The InChIKey is GQCSZWPZYJVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN2O2/c11-7-1-3-8(4-2-7)13-10(15)6-5-9(14)12-13/h1-6H/q+1.
What are the key properties of 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione?
1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione has a molecular weight of 221.62 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)pyridazin-1-ium-3,6-dione is sourced from PubChem (CID 76844959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).