3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid

C11H15NO3 — CID 23439103

IUPAC3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid
SMILESCc1[nH]c(C=O)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C11H15NO3/c1-6(11(14)15)4-9-7(2)10(5-13)12-8(9)3/h5-6,12H,4H2,1-3H3,(H,14,15)
InChIKeyWAFBMYQTCZRKMD-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.71
Rot. Bonds4

About 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid

3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid (PubChem CID 23439103) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid
PubChem CID23439103
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid
SMILESCc1[nH]c(C=O)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C11H15NO3/c1-6(11(14)15)4-9-7(2)10(5-13)12-8(9)3/h5-6,12H,4H2,1-3H3,(H,14,15)
InChIKeyWAFBMYQTCZRKMD-UHFFFAOYSA-N
XLogP1.71
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid (CID 23439103) is 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid is Cc1[nH]c(C=O)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid?
The InChIKey is WAFBMYQTCZRKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6(11(14)15)4-9-7(2)10(5-13)12-8(9)3/h5-6,12H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid?
3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 23439103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).