4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid

C10H13NO4 — CID 10198218

IUPAC4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid
SMILESO=Cc1ccc(CO)n1CCCC(=O)O
InChIInChI=1S/C10H13NO4/c12-6-8-3-4-9(7-13)11(8)5-1-2-10(14)15/h3-4,6,13H,1-2,5,7H2,(H,14,15)
InChIKeyWNNGLHOQCHCQFK-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.66
Rot. Bonds6

About 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid

4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid (PubChem CID 10198218) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid
PubChem CID10198218
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid
SMILESO=Cc1ccc(CO)n1CCCC(=O)O
InChIInChI=1S/C10H13NO4/c12-6-8-3-4-9(7-13)11(8)5-1-2-10(14)15/h3-4,6,13H,1-2,5,7H2,(H,14,15)
InChIKeyWNNGLHOQCHCQFK-UHFFFAOYSA-N
XLogP0.66
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid (CID 10198218) is 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid is O=Cc1ccc(CO)n1CCCC(=O)O.
What is the InChIKey of 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid?
The InChIKey is WNNGLHOQCHCQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-6-8-3-4-9(7-13)11(8)5-1-2-10(14)15/h3-4,6,13H,1-2,5,7H2,(H,14,15).
What are the key properties of 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid?
4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 10198218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).