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

C9H11NO4 — CID 62675718

IUPAC2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(C)C(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-5-3-7(11)10(8(5)12)4-6(2)9(13)14/h3,6H,4H2,1-2H3,(H,13,14)
InChIKeyQZRAEQNHJONZLE-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.02
Rot. Bonds3

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

2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 62675718) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID62675718
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(C)C(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-5-3-7(11)10(8(5)12)4-6(2)9(13)14/h3,6H,4H2,1-2H3,(H,13,14)
InChIKeyQZRAEQNHJONZLE-UHFFFAOYSA-N
XLogP0.02
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 ≤ 50.02
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-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 62675718) is 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(CC(C)C(=O)O)C1=O.
What is the InChIKey of 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is QZRAEQNHJONZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5-3-7(11)10(8(5)12)4-6(2)9(13)14/h3,6H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 62675718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).