2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid

C11H15NO4 — CID 71133719

IUPAC2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid
SMILESCCCCC(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-3-4-8(11(15)16)7-12-9(13)5-6-10(12)14/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyYCLBWUFPDUDSKR-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.80
Rot. Bonds6

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

2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid (PubChem CID 71133719) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid
PubChem CID71133719
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid
SMILESCCCCC(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-3-4-8(11(15)16)7-12-9(13)5-6-10(12)14/h5-6,8H,2-4,7H2,1H3,(H,15,16)
InChIKeyYCLBWUFPDUDSKR-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid?
The IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid (CID 71133719) is 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid.
What is the SMILES notation for 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid?
The canonical SMILES for 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid is CCCCC(CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid?
The InChIKey is YCLBWUFPDUDSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-3-4-8(11(15)16)7-12-9(13)5-6-10(12)14/h5-6,8H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid?
2-[(2,5-dioxopyrrol-1-yl)methyl]hexanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.80, 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)methyl]hexanoic acid is sourced from PubChem (CID 71133719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).