1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride

C12H10Cl2N2O — CID 86734540

IUPAC1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride
SMILESO=C(C[n+]1ccccn1)c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C12H10ClN2O.ClH/c13-11-5-3-10(4-6-11)12(16)9-15-8-2-1-7-14-15;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyWTCSHFWNRFOAEK-UHFFFAOYSA-M
MW269.13 g/mol
LogP-1.09
Rot. Bonds3

About 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride

1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride (PubChem CID 86734540) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride
PubChem CID86734540
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride
SMILESO=C(C[n+]1ccccn1)c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C12H10ClN2O.ClH/c13-11-5-3-10(4-6-11)12(16)9-15-8-2-1-7-14-15;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyWTCSHFWNRFOAEK-UHFFFAOYSA-M
XLogP-1.09
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 5-1.09
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)-2-pyridazin-1-ium-1-ylethanone chloride?
The IUPAC name of 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride (CID 86734540) is 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride.
What is the SMILES notation for 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride?
The canonical SMILES for 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride is O=C(C[n+]1ccccn1)c1ccc(Cl)cc1.[Cl-].
What is the InChIKey of 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride?
The InChIKey is WTCSHFWNRFOAEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10ClN2O.ClH/c13-11-5-3-10(4-6-11)12(16)9-15-8-2-1-7-14-15;/h1-8H,9H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride?
1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride has a molecular weight of 269.13 g/mol, XLogP of -1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride is sourced from PubChem (CID 86734540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).