2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide

C18H13BrClN3O3 — CID 10741517

IUPAC2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
SMILESO=C(C[n+]1cccc(-c2ccc(Cl)cc2)n1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C18H13ClN3O3.BrH/c19-15-7-3-13(4-8-15)17-2-1-11-21(20-17)12-18(23)14-5-9-16(10-6-14)22(24)25;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyCBRSFJIBXCLTMU-UHFFFAOYSA-M
MW434.68 g/mol
LogP0.48
Rot. Bonds5

About 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide

2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide (PubChem CID 10741517) has the molecular formula C18H13BrClN3O3 and a molecular weight of 434.68 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
PubChem CID10741517
Molecular FormulaC18H13BrClN3O3
Molecular Weight434.68 g/mol
Exact Mass432.98
IUPAC Name2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
SMILESO=C(C[n+]1cccc(-c2ccc(Cl)cc2)n1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C18H13ClN3O3.BrH/c19-15-7-3-13(4-8-15)17-2-1-11-21(20-17)12-18(23)14-5-9-16(10-6-14)22(24)25;/h1-11H,12H2;1H/q+1;/p-1
InChIKeyCBRSFJIBXCLTMU-UHFFFAOYSA-M
XLogP0.48
TPSA76.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.68
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The IUPAC name of 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide (CID 10741517) is 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide is O=C(C[n+]1cccc(-c2ccc(Cl)cc2)n1)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
The InChIKey is CBRSFJIBXCLTMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13ClN3O3.BrH/c19-15-7-3-13(4-8-15)17-2-1-11-21(20-17)12-18(23)14-5-9-16(10-6-14)22(24)25;/h1-11H,12H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide?
2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide has a molecular weight of 434.68 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)pyridazin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide is sourced from PubChem (CID 10741517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).