(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione

C17H22BrN2O2+ — CID 6960770

IUPAC(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCCCCC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O2/c18-13-6-8-14(9-7-13)20-16(21)12-15(17(20)22)19-10-4-2-1-3-5-11-19/h6-9,15H,1-5,10-12H2/p+1/t15-/m1/s1
InChIKeyCHKHBZHCRWKAHF-OAHLLOKOSA-O
MW366.28 g/mol
LogP1.93
Rot. Bonds2

About (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione

(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione (PubChem CID 6960770) has the molecular formula C17H22BrN2O2+ and a molecular weight of 366.28 g/mol. Its IUPAC name is (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
PubChem CID6960770
Molecular FormulaC17H22BrN2O2+
Molecular Weight366.28 g/mol
Exact Mass365.09
IUPAC Name(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCCCCCC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O2/c18-13-6-8-14(9-7-13)20-16(21)12-15(17(20)22)19-10-4-2-1-3-5-11-19/h6-9,15H,1-5,10-12H2/p+1/t15-/m1/s1
InChIKeyCHKHBZHCRWKAHF-OAHLLOKOSA-O
XLogP1.93
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.93
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

4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde
CID 6965554
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965057
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6975790
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340
3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 4184963
(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
CID 7126872
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione (CID 6960770) is (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCCCCCC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The InChIKey is CHKHBZHCRWKAHF-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H21BrN2O2/c18-13-6-8-14(9-7-13)20-16(21)12-15(17(20)22)19-10-4-2-1-3-5-11-19/h6-9,15H,1-5,10-12H2/p+1/t15-/m1/s1.
What are the key properties of (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione has a molecular weight of 366.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6960770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).