(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

C15H17Cl2N2O2+ — CID 6922502

IUPAC(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2/c16-11-5-4-10(8-12(11)17)19-14(20)9-13(15(19)21)18-6-2-1-3-7-18/h4-5,8,13H,1-3,6-7,9H2/p+1/t13-/m1/s1
InChIKeyMSABGHPZDQHMIX-CYBMUJFWSA-O
MW328.22 g/mol
LogP1.69
Rot. Bonds2

About (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (PubChem CID 6922502) has the molecular formula C15H17Cl2N2O2+ and a molecular weight of 328.22 g/mol. Its IUPAC name is (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
PubChem CID6922502
Molecular FormulaC15H17Cl2N2O2+
Molecular Weight328.22 g/mol
Exact Mass327.07
IUPAC Name(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2/c16-11-5-4-10(8-12(11)17)19-14(20)9-13(15(19)21)18-6-2-1-3-7-18/h4-5,8,13H,1-3,6-7,9H2/p+1/t13-/m1/s1
InChIKeyMSABGHPZDQHMIX-CYBMUJFWSA-O
XLogP1.69
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (CID 6922502) is (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The InChIKey is MSABGHPZDQHMIX-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H16Cl2N2O2/c16-11-5-4-10(8-12(11)17)19-14(20)9-13(15(19)21)18-6-2-1-3-7-18/h4-5,8,13H,1-3,6-7,9H2/p+1/t13-/m1/s1.
What are the key properties of (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione has a molecular weight of 328.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 6922502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).