1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

C15H18ClN2O2+ — CID 4743399

IUPAC1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCCCC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O2/c16-11-5-4-6-12(9-11)18-14(19)10-13(15(18)20)17-7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10H2/p+1
InChIKeyCBZHGQVJJYXNKI-UHFFFAOYSA-O
MW293.77 g/mol
LogP1.04
Rot. Bonds2

About 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione

1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (PubChem CID 4743399) has the molecular formula C15H18ClN2O2+ and a molecular weight of 293.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
PubChem CID4743399
Molecular FormulaC15H18ClN2O2+
Molecular Weight293.77 g/mol
Exact Mass293.11
IUPAC Name1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
SMILESO=C1CC([NH+]2CCCCC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O2/c16-11-5-4-6-12(9-11)18-14(19)10-13(15(18)20)17-7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10H2/p+1
InChIKeyCBZHGQVJJYXNKI-UHFFFAOYSA-O
XLogP1.04
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 2059464
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6982477
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2091980
(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
CID 7126872
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione (CID 4743399) is 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is O=C1CC([NH+]2CCCCC2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
The InChIKey is CBZHGQVJJYXNKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17ClN2O2/c16-11-5-4-6-12(9-11)18-14(19)10-13(15(18)20)17-7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10H2/p+1.
What are the key properties of 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione?
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione has a molecular weight of 293.77 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 4743399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).