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

C8H9NO5 — CID 66165065

IUPAC2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(O)C(=O)O)C1=O
InChIInChI=1S/C8H9NO5/c1-4-2-6(11)9(7(4)12)3-5(10)8(13)14/h2,5,10H,3H2,1H3,(H,13,14)
InChIKeyDQGBVGXUTZDWJT-UHFFFAOYSA-N
MW199.16 g/mol
LogP-1.25
Rot. Bonds3

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

2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 66165065) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID66165065
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(CC(O)C(=O)O)C1=O
InChIInChI=1S/C8H9NO5/c1-4-2-6(11)9(7(4)12)3-5(10)8(13)14/h2,5,10H,3H2,1H3,(H,13,14)
InChIKeyDQGBVGXUTZDWJT-UHFFFAOYSA-N
XLogP-1.25
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-1.25
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 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 66165065) is 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(CC(O)C(=O)O)C1=O.
What is the InChIKey of 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is DQGBVGXUTZDWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-4-2-6(11)9(7(4)12)3-5(10)8(13)14/h2,5,10H,3H2,1H3,(H,13,14).
What are the key properties of 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 199.16 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 66165065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).