(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate

C10H12BrNO5 — CID 149046633

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate
SMILESO=C(CBr)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C10H12BrNO5/c11-6-7(13)2-1-3-10(16)17-12-8(14)4-5-9(12)15/h1-6H2
InChIKeyQISJVTXLTATKPG-UHFFFAOYSA-N
MW306.11 g/mol
LogP0.73
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate (PubChem CID 149046633) has the molecular formula C10H12BrNO5 and a molecular weight of 306.11 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate
PubChem CID149046633
Molecular FormulaC10H12BrNO5
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate
SMILESO=C(CBr)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C10H12BrNO5/c11-6-7(13)2-1-3-10(16)17-12-8(14)4-5-9(12)15/h1-6H2
InChIKeyQISJVTXLTATKPG-UHFFFAOYSA-N
XLogP0.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate
CID 163776671
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
(2,5-dioxopyrrolidin-1-yl) 8,8-dimethyl-5-oxononanoate
CID 147058530
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
(2,5-dioxopyrrolidin-1-yl) 8-hydroxy-5-(2-hydroxyethyl)octanoate;(2,5-dioxopyrrolidin-1-yl) 12-hydroxy-9-(2-hydroxyethyl)-5-oxododecanoate
CID 167615874
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate (CID 149046633) is (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate is O=C(CBr)CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate?
The InChIKey is QISJVTXLTATKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5/c11-6-7(13)2-1-3-10(16)17-12-8(14)4-5-9(12)15/h1-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate has a molecular weight of 306.11 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate is sourced from PubChem (CID 149046633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).