(2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide

C10H13Br2OP — CID 175403432

IUPAC(2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide
SMILESC[P+](C)(CC(=O)Br)c1ccccc1.[Br-]
InChIInChI=1S/C10H13BrOP.BrH/c1-13(2,8-10(11)12)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyCMIPOTBWSWZUKO-UHFFFAOYSA-M
MW340.00 g/mol
LogP-0.49
Rot. Bonds3

About (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide

(2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide (PubChem CID 175403432) has the molecular formula C10H13Br2OP and a molecular weight of 340.00 g/mol. Its IUPAC name is (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide.

Molecular Properties

Compound Name(2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide
PubChem CID175403432
Molecular FormulaC10H13Br2OP
Molecular Weight340.00 g/mol
Exact Mass337.91
IUPAC Name(2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide
SMILESC[P+](C)(CC(=O)Br)c1ccccc1.[Br-]
InChIInChI=1S/C10H13BrOP.BrH/c1-13(2,8-10(11)12)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyCMIPOTBWSWZUKO-UHFFFAOYSA-M
XLogP-0.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.00
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide?
The IUPAC name of (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide (CID 175403432) is (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide.
What is the SMILES notation for (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide?
The canonical SMILES for (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide is C[P+](C)(CC(=O)Br)c1ccccc1.[Br-].
What is the InChIKey of (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide?
The InChIKey is CMIPOTBWSWZUKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13BrOP.BrH/c1-13(2,8-10(11)12)9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide?
(2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide has a molecular weight of 340.00 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide is sourced from PubChem (CID 175403432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).