(2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide

C28H25BrNOP — CID 10767764

IUPAC(2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ccccc1.[Br-]
InChIInChI=1S/C28H25NOP.BrH/c30-28-27(21-22-29(28)23-13-5-1-6-14-23)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20,27H,21-22H2;1H/q+1;/p-1
InChIKeyBCUCCIAFGPPTLS-UHFFFAOYSA-M
MW502.39 g/mol
LogP1.79
Rot. Bonds5

About (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide

(2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide (PubChem CID 10767764) has the molecular formula C28H25BrNOP and a molecular weight of 502.39 g/mol. Its IUPAC name is (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide
PubChem CID10767764
Molecular FormulaC28H25BrNOP
Molecular Weight502.39 g/mol
Exact Mass501.09
IUPAC Name(2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ccccc1.[Br-]
InChIInChI=1S/C28H25NOP.BrH/c30-28-27(21-22-29(28)23-13-5-1-6-14-23)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20,27H,21-22H2;1H/q+1;/p-1
InChIKeyBCUCCIAFGPPTLS-UHFFFAOYSA-M
XLogP1.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide?
The IUPAC name of (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide (CID 10767764) is (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide.
What is the SMILES notation for (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide?
The canonical SMILES for (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1ccccc1.[Br-].
What is the InChIKey of (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide?
The InChIKey is BCUCCIAFGPPTLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25NOP.BrH/c30-28-27(21-22-29(28)23-13-5-1-6-14-23)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20,27H,21-22H2;1H/q+1;/p-1.
What are the key properties of (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide?
(2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide has a molecular weight of 502.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenylpyrrolidin-3-yl)-triphenylphosphanium bromide is sourced from PubChem (CID 10767764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).