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

C9H11NO4 — CID 2202857

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=C(C)C(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyFBYUKWLOYLEBCO-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.17
Rot. Bonds3

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

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 2202857) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID2202857
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=C(C)C(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyFBYUKWLOYLEBCO-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
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-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
CID 167333147
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-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propanoate
CID 2202856
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)acetic acid
CID 19591315
3-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 20607466
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 53644413
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 57124790
2-[(3-Methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
CID 57269389
3-(2,5-Dioxopyrrol-1-yl)-2-methylpropanoic acid
CID 62674312

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 2202857) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=C(C)C(=O)N(CCC(=O)O)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is FBYUKWLOYLEBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.17, 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)propanoic acid is sourced from PubChem (CID 2202857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).