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

C8H9NO4 — CID 22403507

IUPAC2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(C(C)C(=O)O)C1=O
InChIInChI=1S/C8H9NO4/c1-4-3-6(10)9(7(4)11)5(2)8(12)13/h3,5H,1-2H3,(H,12,13)
InChIKeyKFNDPFDGAFSNEH-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.23
Rot. Bonds2

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

2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 22403507) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID22403507
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(C(C)C(=O)O)C1=O
InChIInChI=1S/C8H9NO4/c1-4-3-6(10)9(7(4)11)5(2)8(12)13/h3,5H,1-2H3,(H,12,13)
InChIKeyKFNDPFDGAFSNEH-UHFFFAOYSA-N
XLogP-0.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid
CID 16782869
2-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
CID 22403517
2-(2,5-Dioxopyrrol-1-yl)propanoic acid
CID 319936
N-fumaryl-l-alanine
CID 1088478
N-fumaryl-d-ala
CID 1088479
N-maleoyl-l-valine
CID 11651318
Maleimidobutyric acid
CID 22630718
N-(1-carboxypropyl)-(5h)-pyrrol-5-one
CID 129882545
2-[acetyl-[(E)-2-(trifluoromethyl)but-2-enoyl]amino]acetic acid
CID 143532661
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)acetic acid
CID 19591315
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 22114209
2-(3-Methyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 22114214

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 22403507) is 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is KFNDPFDGAFSNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-4-3-6(10)9(7(4)11)5(2)8(12)13/h3,5H,1-2H3,(H,12,13).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 183.16 g/mol, XLogP of -0.23, 2 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)propanoic acid is sourced from PubChem (CID 22403507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).