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

C12H10BrClN2O — CID 11666782

IUPAC1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1ccccn1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C12H10ClN2O.BrH/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
InChIKeyOQEHHTJHDGGQHI-UHFFFAOYSA-M
MW313.58 g/mol
LogP-1.09
Rot. Bonds3

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

1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide (PubChem CID 11666782) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide
PubChem CID11666782
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1ccccn1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C12H10ClN2O.BrH/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
InChIKeyOQEHHTJHDGGQHI-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 ≤ 500313.58
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 bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide (CID 11666782) is 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide is O=C(C[n+]1ccccn1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide?
The InChIKey is OQEHHTJHDGGQHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10ClN2O.BrH/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 bromide?
1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone bromide has a molecular weight of 313.58 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 bromide is sourced from PubChem (CID 11666782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).