4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid

C9H11NO4 — CID 24873638

IUPAC4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-6-5-7(11)10(9(6)14)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyFTJBMUALRBSGSS-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.17
Rot. Bonds4

About 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid

4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 24873638) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID24873638
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-6-5-7(11)10(9(6)14)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyFTJBMUALRBSGSS-UHFFFAOYSA-N
XLogP0.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

4-Maleimidobutyric Acid
CID 3404904
epsilon-N-citraconylaminocaproate
CID 191265
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 167333245
3-fluoro-1-[(Z)-2-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid
CID 115910024
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956
2-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 43470097
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 53644413
5-(3-Methyl-2,5-dioxopyrrol-1-yl)pentanoic acid
CID 57212338
2-[(3-Methyl-2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
CID 57269389
2-(1-Butyl-2,5-dioxopyrrol-3-yl)acetic acid
CID 58822034

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (CID 24873638) is 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is CC1=CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is FTJBMUALRBSGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6-5-7(11)10(9(6)14)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 24873638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).