2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid

C12H17NO4 — CID 57041475

IUPAC2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-3-4-5-6-9(12(16)17)13-10(14)7-8(2)11(13)15/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyKXBDYZLZBALJFC-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds6

About 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid

2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid (PubChem CID 57041475) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
PubChem CID57041475
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCCCCCC(C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-3-4-5-6-9(12(16)17)13-10(14)7-8(2)11(13)15/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyKXBDYZLZBALJFC-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.34
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'}

Analyze 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic 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-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid (CID 57041475) is 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid is CCCCCC(C(=O)O)N1C(=O)C=C(C)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The InChIKey is KXBDYZLZBALJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-4-5-6-9(12(16)17)13-10(14)7-8(2)11(13)15/h7,9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid is sourced from PubChem (CID 57041475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).