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

C7H7NO4 — CID 22403517

IUPAC2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
SMILESCC1=CC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C7H7NO4/c1-4-2-5(9)8(7(4)12)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyGAOKXSIWDUODDM-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.61
Rot. Bonds2

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

2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid (PubChem CID 22403517) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
PubChem CID22403517
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid
SMILESCC1=CC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C7H7NO4/c1-4-2-5(9)8(7(4)12)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyGAOKXSIWDUODDM-UHFFFAOYSA-N
XLogP-0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.61
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)acetic acid
CID 319935
2-(2,5-Dioxopyrrol-1-yl)propanoic acid
CID 319936
N-fumaryl-l-alanine
CID 1088478
N-fumaryl-d-ala
CID 1088479
Carboxymethyl-3-pyrrolin-2-one
CID 168011320
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-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 22403507
3-Methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 43345952
Methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate
CID 43346040
2-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 43470097
(2-Methylpropan-2-yl)oxy 2-(3-methyl-2,5-dioxopyrrol-1-yl)ethaneperoxoate
CID 53757560

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid (CID 22403517) is 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid is CC1=CC(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
The InChIKey is GAOKXSIWDUODDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-4-2-5(9)8(7(4)12)3-6(10)11/h2H,3H2,1H3,(H,10,11).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid?
2-(3-methyl-2,5-dioxopyrrol-1-yl)acetic acid has a molecular weight of 169.14 g/mol, XLogP of -0.61, 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)acetic acid is sourced from PubChem (CID 22403517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).