2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium

C10H5BrF3NO — CID 175965562

IUPAC2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium
SMILES[O-][n+]1c(Br)c(C(F)(F)F)cc2ccccc21
InChIInChI=1S/C10H5BrF3NO/c11-9-7(10(12,13)14)5-6-3-1-2-4-8(6)15(9)16/h1-5H
InChIKeyZNSSDXUZEXXFRT-UHFFFAOYSA-N
MW292.05 g/mol
LogP3.25
Rot. Bonds

About 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium

2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium (PubChem CID 175965562) has the molecular formula C10H5BrF3NO and a molecular weight of 292.05 g/mol. Its IUPAC name is 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium.

Molecular Properties

Compound Name2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium
PubChem CID175965562
Molecular FormulaC10H5BrF3NO
Molecular Weight292.05 g/mol
Exact Mass290.95
IUPAC Name2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium
SMILES[O-][n+]1c(Br)c(C(F)(F)F)cc2ccccc21
InChIInChI=1S/C10H5BrF3NO/c11-9-7(10(12,13)14)5-6-3-1-2-4-8(6)15(9)16/h1-5H
InChIKeyZNSSDXUZEXXFRT-UHFFFAOYSA-N
XLogP3.25
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium?
The IUPAC name of 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium (CID 175965562) is 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium.
What is the SMILES notation for 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium?
The canonical SMILES for 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium is [O-][n+]1c(Br)c(C(F)(F)F)cc2ccccc21.
What is the InChIKey of 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium?
The InChIKey is ZNSSDXUZEXXFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO/c11-9-7(10(12,13)14)5-6-3-1-2-4-8(6)15(9)16/h1-5H.
What are the key properties of 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium?
2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium has a molecular weight of 292.05 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-oxido-3-(trifluoromethyl)quinolin-1-ium is sourced from PubChem (CID 175965562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).