3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid

C9H11NO4 — CID 115427578

IUPAC3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C9H11NO4/c1-9(2,8(13)14)5-10-6(11)3-4-7(10)12/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyDNSYNXUKPMCWLB-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.02
Rot. Bonds3

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

3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 115427578) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID115427578
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C9H11NO4/c1-9(2,8(13)14)5-10-6(11)3-4-7(10)12/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyDNSYNXUKPMCWLB-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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Related Compounds

3-(3,4-dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 2202857
3-Maleimidopropionic acid
CID 573621
N-Acryloyl-N-methyl-beta-alanine
CID 45088534
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333148
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 167333245
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333146
2,5-Dioxo-1-propylpyrrole-3-carboxylic acid
CID 176472528
3-[2-(2,5-Dioxopyrrol-1-yl)ethyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 177929836
3-(2,5-Dioxopyrrol-1-yl)propanoate
CID 7004986
1H-Pyrrole-1-propanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11571913
acetic acid;1-acetyl-2H-pyrrol-5-one
CID 20077771

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid (CID 115427578) is 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid is CC(C)(CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is DNSYNXUKPMCWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-9(2,8(13)14)5-10-6(11)3-4-7(10)12/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid?
3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic 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 3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).