3-(2-formylpyrrol-1-yl)propanoic acid

C8H9NO3 — CID 529487

IUPAC3-(2-formylpyrrol-1-yl)propanoic acid
SMILESO=Cc1cccn1CCC(=O)O
InChIInChI=1S/C8H9NO3/c10-6-7-2-1-4-9(7)5-3-8(11)12/h1-2,4,6H,3,5H2,(H,11,12)
InChIKeyTYZFIRIWLBTRQJ-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.78
Rot. Bonds4

About 3-(2-formylpyrrol-1-yl)propanoic acid

3-(2-formylpyrrol-1-yl)propanoic acid (PubChem CID 529487) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(2-formylpyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-formylpyrrol-1-yl)propanoic acid
PubChem CID529487
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(2-formylpyrrol-1-yl)propanoic acid
SMILESO=Cc1cccn1CCC(=O)O
InChIInChI=1S/C8H9NO3/c10-6-7-2-1-4-9(7)5-3-8(11)12/h1-2,4,6H,3,5H2,(H,11,12)
InChIKeyTYZFIRIWLBTRQJ-UHFFFAOYSA-N
XLogP0.78
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-formylpyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(2-formylpyrrol-1-yl)propanoic acid (CID 529487) is 3-(2-formylpyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-formylpyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-formylpyrrol-1-yl)propanoic acid is O=Cc1cccn1CCC(=O)O.
What is the InChIKey of 3-(2-formylpyrrol-1-yl)propanoic acid?
The InChIKey is TYZFIRIWLBTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-6-7-2-1-4-9(7)5-3-8(11)12/h1-2,4,6H,3,5H2,(H,11,12).
What are the key properties of 3-(2-formylpyrrol-1-yl)propanoic acid?
3-(2-formylpyrrol-1-yl)propanoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylpyrrol-1-yl)propanoic acid is sourced from PubChem (CID 529487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).