2-(2,5-dioxopyrrol-1-yl)hexanoic acid

C10H13NO4 — CID 22352954

IUPAC2-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-2-3-4-7(10(14)15)11-8(12)5-6-9(11)13/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeySZQVEOLVJHOCMY-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.55
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)hexanoic acid

2-(2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 22352954) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)hexanoic acid
PubChem CID22352954
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-2-3-4-7(10(14)15)11-8(12)5-6-9(11)13/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeySZQVEOLVJHOCMY-UHFFFAOYSA-N
XLogP0.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Maleimidohexanoic acid
CID 573683
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
epsilon-N-citraconylaminocaproate
CID 191265
N-maleoyl isoleucine
CID 16790024
Maleimidoundecanoic acid
CID 18477222
Maleimidobutyric acid
CID 22630718
Maleimido-caproyl-valine
CID 118277119
6-(2,5-Dioxopyrrol-1-yl)-6-fluorohexanoic acid
CID 156695626
6-(2,5-Dioxopyrrol-1-yl)-2-fluorohexanoic acid
CID 175311184
2-(2,5-Dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 319939
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 90826157
r-2-Acetylamino-6-(2,5-dihydro-2-oxo-1h-pyrrol-1-yl)-1-hexanoic acid
CID 132275741

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)hexanoic acid (CID 22352954) is 2-(2,5-dioxopyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)hexanoic acid is CCCCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The InChIKey is SZQVEOLVJHOCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-3-4-7(10(14)15)11-8(12)5-6-9(11)13/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)hexanoic acid?
2-(2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 22352954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).