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

C9H11NO4 — CID 43470097

IUPAC2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H11NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h4,6H,3H2,1-2H3,(H,13,14)
InChIKeyLQXICQTXHHJMKL-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.16
Rot. Bonds3

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

2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 43470097) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID43470097
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H11NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h4,6H,3H2,1-2H3,(H,13,14)
InChIKeyLQXICQTXHHJMKL-UHFFFAOYSA-N
XLogP0.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (CID 43470097) is 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is CCC(C(=O)O)N1C(=O)C=C(C)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is LQXICQTXHHJMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h4,6H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.16, 3 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)butanoic acid is sourced from PubChem (CID 43470097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).