[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium

C28H24N2O3P+ — CID 10602673

IUPAC[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H24N2O3P/c31-28-27(19-20-29(28)22-11-10-12-23(21-22)30(32)33)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-18,21,27H,19-20H2/q+1
InChIKeyOWBDZNGXHSAFPR-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.69
Rot. Bonds6

About [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium

[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium (PubChem CID 10602673) has the molecular formula C28H24N2O3P+ and a molecular weight of 467.49 g/mol. Its IUPAC name is [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
PubChem CID10602673
Molecular FormulaC28H24N2O3P+
Molecular Weight467.49 g/mol
Exact Mass467.15
IUPAC Name[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H24N2O3P/c31-28-27(19-20-29(28)22-11-10-12-23(21-22)30(32)33)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-18,21,27H,19-20H2/q+1
InChIKeyOWBDZNGXHSAFPR-UHFFFAOYSA-N
XLogP4.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The IUPAC name of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium (CID 10602673) is [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium.
What is the SMILES notation for [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The canonical SMILES for [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
The InChIKey is OWBDZNGXHSAFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3P/c31-28-27(19-20-29(28)22-11-10-12-23(21-22)30(32)33)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-18,21,27H,19-20H2/q+1.
What are the key properties of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium?
[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium has a molecular weight of 467.49 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium is sourced from PubChem (CID 10602673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).