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

C10H13NO5 — CID 66171630

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC1=C(C)C(=O)N(CC(C)(O)C(=O)O)C1=O
InChIInChI=1S/C10H13NO5/c1-5-6(2)8(13)11(7(5)12)4-10(3,16)9(14)15/h16H,4H2,1-3H3,(H,14,15)
InChIKeyQZAPKQYWQUXXMF-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.47
Rot. Bonds3

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

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66171630) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid
PubChem CID66171630
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC1=C(C)C(=O)N(CC(C)(O)C(=O)O)C1=O
InChIInChI=1S/C10H13NO5/c1-5-6(2)8(13)11(7(5)12)4-10(3,16)9(14)15/h16H,4H2,1-3H3,(H,14,15)
InChIKeyQZAPKQYWQUXXMF-UHFFFAOYSA-N
XLogP-0.47
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid (CID 66171630) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid is CC1=C(C)C(=O)N(CC(C)(O)C(=O)O)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is QZAPKQYWQUXXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-5-6(2)8(13)11(7(5)12)4-10(3,16)9(14)15/h16H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66171630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).