pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide

C22H21BrNO2P — CID 174049042

IUPACpyrrolidine-2,5-dione;triphenylphosphane;hydrobromide
SMILESBr.O=C1CCC(=O)N1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H5NO2.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-3-1-2-4(7)5-3;/h1-15H;1-2H2,(H,5,6,7);1H
InChIKeyNQDKVJAVQIQGQV-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.45
Rot. Bonds3

About pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide

pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide (PubChem CID 174049042) has the molecular formula C22H21BrNO2P and a molecular weight of 442.29 g/mol. Its IUPAC name is pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide.

Molecular Properties

Compound Namepyrrolidine-2,5-dione;triphenylphosphane;hydrobromide
PubChem CID174049042
Molecular FormulaC22H21BrNO2P
Molecular Weight442.29 g/mol
Exact Mass441.05
IUPAC Namepyrrolidine-2,5-dione;triphenylphosphane;hydrobromide
SMILESBr.O=C1CCC(=O)N1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H5NO2.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-3-1-2-4(7)5-3;/h1-15H;1-2H2,(H,5,6,7);1H
InChIKeyNQDKVJAVQIQGQV-UHFFFAOYSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide?
The IUPAC name of pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide (CID 174049042) is pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide.
What is the SMILES notation for pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide?
The canonical SMILES for pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide is Br.O=C1CCC(=O)N1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide?
The InChIKey is NQDKVJAVQIQGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C4H5NO2.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-3-1-2-4(7)5-3;/h1-15H;1-2H2,(H,5,6,7);1H.
What are the key properties of pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide?
pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide has a molecular weight of 442.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-2,5-dione;triphenylphosphane;hydrobromide is sourced from PubChem (CID 174049042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).