3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid

C11H13NO4 — CID 170887306

IUPAC3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid
SMILESCCCC(=O)c1c[nH]c(C(=O)CC(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-2-3-9(13)7-4-8(12-6-7)10(14)5-11(15)16/h4,6,12H,2-3,5H2,1H3,(H,15,16)
InChIKeyJQMDSLZLHFRZAU-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.65
Rot. Bonds6

About 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid

3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid (PubChem CID 170887306) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid
PubChem CID170887306
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid
SMILESCCCC(=O)c1c[nH]c(C(=O)CC(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-2-3-9(13)7-4-8(12-6-7)10(14)5-11(15)16/h4,6,12H,2-3,5H2,1H3,(H,15,16)
InChIKeyJQMDSLZLHFRZAU-UHFFFAOYSA-N
XLogP1.65
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid (CID 170887306) is 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid is CCCC(=O)c1c[nH]c(C(=O)CC(=O)O)c1.
What is the InChIKey of 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid?
The InChIKey is JQMDSLZLHFRZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-3-9(13)7-4-8(12-6-7)10(14)5-11(15)16/h4,6,12H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid?
3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 170887306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).