sodium;2,2,2-tribromoacetaldehyde;phenoxide

C8H6Br3NaO2 — CID 174614034

IUPACsodium;2,2,2-tribromoacetaldehyde;phenoxide
SMILESO=CC(Br)(Br)Br.[Na+].[O-]c1ccccc1
InChIInChI=1S/C6H6O.C2HBr3O.Na/c7-6-4-2-1-3-5-6;3-2(4,5)1-6;/h1-5,7H;1H;/q;;+1/p-1
InChIKeyQNJLNNXFBDILEL-UHFFFAOYSA-M
MW396.84 g/mol
LogP-0.21
Rot. Bonds

About sodium;2,2,2-tribromoacetaldehyde;phenoxide

sodium;2,2,2-tribromoacetaldehyde;phenoxide (PubChem CID 174614034) has the molecular formula C8H6Br3NaO2 and a molecular weight of 396.84 g/mol. Its IUPAC name is sodium;2,2,2-tribromoacetaldehyde;phenoxide.

Molecular Properties

Compound Namesodium;2,2,2-tribromoacetaldehyde;phenoxide
PubChem CID174614034
Molecular FormulaC8H6Br3NaO2
Molecular Weight396.84 g/mol
Exact Mass393.78
IUPAC Namesodium;2,2,2-tribromoacetaldehyde;phenoxide
SMILESO=CC(Br)(Br)Br.[Na+].[O-]c1ccccc1
InChIInChI=1S/C6H6O.C2HBr3O.Na/c7-6-4-2-1-3-5-6;3-2(4,5)1-6;/h1-5,7H;1H;/q;;+1/p-1
InChIKeyQNJLNNXFBDILEL-UHFFFAOYSA-M
XLogP-0.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2,2,2-tribromoacetaldehyde;phenoxide?
The IUPAC name of sodium;2,2,2-tribromoacetaldehyde;phenoxide (CID 174614034) is sodium;2,2,2-tribromoacetaldehyde;phenoxide.
What is the SMILES notation for sodium;2,2,2-tribromoacetaldehyde;phenoxide?
The canonical SMILES for sodium;2,2,2-tribromoacetaldehyde;phenoxide is O=CC(Br)(Br)Br.[Na+].[O-]c1ccccc1.
What is the InChIKey of sodium;2,2,2-tribromoacetaldehyde;phenoxide?
The InChIKey is QNJLNNXFBDILEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O.C2HBr3O.Na/c7-6-4-2-1-3-5-6;3-2(4,5)1-6;/h1-5,7H;1H;/q;;+1/p-1.
What are the key properties of sodium;2,2,2-tribromoacetaldehyde;phenoxide?
sodium;2,2,2-tribromoacetaldehyde;phenoxide has a molecular weight of 396.84 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2,2-tribromoacetaldehyde;phenoxide is sourced from PubChem (CID 174614034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).