2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate

C12H14BrNO6 — CID 143162840

IUPAC2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14BrNO6/c1-8(13)12(18)20-7-6-19-11(17)4-5-14-9(15)2-3-10(14)16/h2-3,8H,4-7H2,1H3
InChIKeyLEXSUNJKPOJZCJ-UHFFFAOYSA-N
MW348.15 g/mol
LogP0.17
Rot. Bonds7

About 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate

2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate (PubChem CID 143162840) has the molecular formula C12H14BrNO6 and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate
PubChem CID143162840
Molecular FormulaC12H14BrNO6
Molecular Weight348.15 g/mol
Exact Mass347.00
IUPAC Name2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14BrNO6/c1-8(13)12(18)20-7-6-19-11(17)4-5-14-9(15)2-3-10(14)16/h2-3,8H,4-7H2,1H3
InChIKeyLEXSUNJKPOJZCJ-UHFFFAOYSA-N
XLogP0.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylpropanoate
CID 176791434
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
1-(4-methyl-3-oxopentyl)pyrrole-2,5-dione
CID 23385993
2-(2,5-dioxopyrrol-1-yl)ethyl 6-hydroxyhexanoate
CID 122577668
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
azanide;carbonic acid;dichloroplatinum(2+);4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]-4-oxobutanoic acid
CID 153280176
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoate
CID 53309109
2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 58986530
1-(7-aminooxy-6-hydroxy-3-oxoheptyl)pyrrole-2,5-dione
CID 157087027
2-(2,5-dioxopyrrol-1-yl)ethyl 2-ethoxyethyl carbonate
CID 18718362
[2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate
CID 62706240

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate?
The IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate (CID 143162840) is 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate?
The canonical SMILES for 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate is CC(Br)C(=O)OCCOC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate?
The InChIKey is LEXSUNJKPOJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6/c1-8(13)12(18)20-7-6-19-11(17)4-5-14-9(15)2-3-10(14)16/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate?
2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate has a molecular weight of 348.15 g/mol, XLogP of 0.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]ethyl 2-bromopropanoate is sourced from PubChem (CID 143162840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).