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

C11H15NO4 — CID 22114215

IUPAC2-(2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-2-3-4-5-8(11(15)16)12-9(13)6-7-10(12)14/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyWIVIJSIWTYBGAG-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.94
Rot. Bonds6

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

2-(2,5-dioxopyrrol-1-yl)heptanoic acid (PubChem CID 22114215) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)heptanoic acid
PubChem CID22114215
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-2-3-4-5-8(11(15)16)12-9(13)6-7-10(12)14/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyWIVIJSIWTYBGAG-UHFFFAOYSA-N
XLogP0.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
6-Maleimidohexanoic acid
CID 573683
AM-10
CID 4618600
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
Maleimidoundecanoic acid
CID 18477222
Maleimidocaproic acid
CID 22352954
(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513405
(2R)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513406
11-[Carboxymethyl(prop-2-enoyl)amino]undecanoic acid
CID 11857915

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)heptanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)heptanoic acid (CID 22114215) is 2-(2,5-dioxopyrrol-1-yl)heptanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)heptanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)heptanoic acid is CCCCCC(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)heptanoic acid?
The InChIKey is WIVIJSIWTYBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-3-4-5-8(11(15)16)12-9(13)6-7-10(12)14/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)heptanoic acid?
2-(2,5-dioxopyrrol-1-yl)heptanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.94, 6 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)heptanoic acid is sourced from PubChem (CID 22114215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).