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

C8H9NO4 — CID 43345956

IUPAC3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C8H9NO4/c1-5-4-6(10)9(8(5)13)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyAVUBGZFAQGHELQ-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.22
Rot. Bonds3

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

3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 43345956) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID43345956
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C8H9NO4/c1-5-4-6(10)9(8(5)13)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyAVUBGZFAQGHELQ-UHFFFAOYSA-N
XLogP-0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.22
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 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 43345956) is 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(CCC(=O)O)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is AVUBGZFAQGHELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5-4-6(10)9(8(5)13)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 183.16 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 43345956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).