3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid

C10H13NO4 — CID 63266629

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid
SMILESCC1=C(C)C(=O)N(CC(C)C(=O)O)C1=O
InChIInChI=1S/C10H13NO4/c1-5(10(14)15)4-11-8(12)6(2)7(3)9(11)13/h5H,4H2,1-3H3,(H,14,15)
InChIKeyZMZGINNNWQQUOF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.41
Rot. Bonds3

About 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid (PubChem CID 63266629) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid
PubChem CID63266629
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid
SMILESCC1=C(C)C(=O)N(CC(C)C(=O)O)C1=O
InChIInChI=1S/C10H13NO4/c1-5(10(14)15)4-11-8(12)6(2)7(3)9(11)13/h5H,4H2,1-3H3,(H,14,15)
InChIKeyZMZGINNNWQQUOF-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.41
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-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid (CID 63266629) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid is CC1=C(C)C(=O)N(CC(C)C(=O)O)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
The InChIKey is ZMZGINNNWQQUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5(10(14)15)4-11-8(12)6(2)7(3)9(11)13/h5H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 63266629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).