2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide

C13H11Br2NO — CID 174551535

IUPAC2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide
SMILESO=CC(c1cccc(Br)c1)[n+]1ccccc1.[Br-]
InChIInChI=1S/C13H11BrNO.BrH/c14-12-6-4-5-11(9-12)13(10-16)15-7-2-1-3-8-15;/h1-10,13H;1H/q+1;/p-1
InChIKeyYALCYCYZFMRNPW-UHFFFAOYSA-M
MW357.05 g/mol
LogP-0.47
Rot. Bonds3

About 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide

2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide (PubChem CID 174551535) has the molecular formula C13H11Br2NO and a molecular weight of 357.05 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide
PubChem CID174551535
Molecular FormulaC13H11Br2NO
Molecular Weight357.05 g/mol
Exact Mass354.92
IUPAC Name2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide
SMILESO=CC(c1cccc(Br)c1)[n+]1ccccc1.[Br-]
InChIInChI=1S/C13H11BrNO.BrH/c14-12-6-4-5-11(9-12)13(10-16)15-7-2-1-3-8-15;/h1-10,13H;1H/q+1;/p-1
InChIKeyYALCYCYZFMRNPW-UHFFFAOYSA-M
XLogP-0.47
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.05
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromophenyl)-2-methoxyacetaldehyde
CID 83840143
2-(3-bromophenyl)butanal
CID 83839920
2-(3-bromophenyl)-2-pyridin-3-ylacetaldehyde;hydrobromide
CID 88752920
2-(3-bromophenyl)-4-methylpentanal
CID 83844088
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
1-bromo-3-(2-bromo-1-phenylethyl)benzene
CID 151109917
3-(3-bromophenyl)-3-cyclobutylpropanal
CID 115049694
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide?
The IUPAC name of 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide (CID 174551535) is 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide.
What is the SMILES notation for 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide?
The canonical SMILES for 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide is O=CC(c1cccc(Br)c1)[n+]1ccccc1.[Br-].
What is the InChIKey of 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide?
The InChIKey is YALCYCYZFMRNPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11BrNO.BrH/c14-12-6-4-5-11(9-12)13(10-16)15-7-2-1-3-8-15;/h1-10,13H;1H/q+1;/p-1.
What are the key properties of 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide?
2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide has a molecular weight of 357.05 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-pyridin-1-ium-1-ylacetaldehyde bromide is sourced from PubChem (CID 174551535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).