1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione

C15H18BrNO4 — CID 2221359

IUPAC1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(OCCCON2C(=O)CCC2=O)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-10-8-11(2)15(12(16)9-10)20-6-3-7-21-17-13(18)4-5-14(17)19/h8-9H,3-7H2,1-2H3
InChIKeyNZBXHALXPBQXKU-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.92
Rot. Bonds6

About 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione

1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione (PubChem CID 2221359) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione
PubChem CID2221359
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(OCCCON2C(=O)CCC2=O)c(Br)c1
InChIInChI=1S/C15H18BrNO4/c1-10-8-11(2)15(12(16)9-10)20-6-3-7-21-17-13(18)4-5-14(17)19/h8-9H,3-7H2,1-2H3
InChIKeyNZBXHALXPBQXKU-UHFFFAOYSA-N
XLogP2.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 2935813
(2R,6R)-4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413076
1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2283505
3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2R)-butan-2-yl]azanium
CID 2181906
3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium
CID 2181904
(2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine
CID 2181907
2-[2-(2-bromo-4,6-dimethylphenoxy)ethylamino]ethanol
CID 39292056
2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181881
1-[2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2269669
2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium
CID 2181294
ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride
CID 6459976
(3S)-1-[4-(2-bromo-4,6-dimethylphenoxy)butyl]-3-methylpiperidin-1-ium
CID 2183526

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione (CID 2221359) is 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione is Cc1cc(C)c(OCCCON2C(=O)CCC2=O)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione?
The InChIKey is NZBXHALXPBQXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-8-11(2)15(12(16)9-10)20-6-3-7-21-17-13(18)4-5-14(17)19/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione?
1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione has a molecular weight of 356.22 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4,6-dimethylphenoxy)propoxy]pyrrolidine-2,5-dione is sourced from PubChem (CID 2221359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).