3-(2,5-dimethylpyrrol-1-yl)propanoic acid

C9H13NO2 — CID 774196

IUPAC3-(2,5-dimethylpyrrol-1-yl)propanoic acid
SMILESCc1ccc(C)n1CCC(=O)O
InChIInChI=1S/C9H13NO2/c1-7-3-4-8(2)10(7)6-5-9(11)12/h3-4H,5-6H2,1-2H3,(H,11,12)
InChIKeyLDSCRIAAKASRHB-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.58
Rot. Bonds3

About 3-(2,5-dimethylpyrrol-1-yl)propanoic acid

3-(2,5-dimethylpyrrol-1-yl)propanoic acid (PubChem CID 774196) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)propanoic acid
PubChem CID774196
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)propanoic acid
SMILESCc1ccc(C)n1CCC(=O)O
InChIInChI=1S/C9H13NO2/c1-7-3-4-8(2)10(7)6-5-9(11)12/h3-4H,5-6H2,1-2H3,(H,11,12)
InChIKeyLDSCRIAAKASRHB-UHFFFAOYSA-N
XLogP1.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)propanoic acid (CID 774196) is 3-(2,5-dimethylpyrrol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)propanoic acid is Cc1ccc(C)n1CCC(=O)O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
The InChIKey is LDSCRIAAKASRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-3-4-8(2)10(7)6-5-9(11)12/h3-4H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)propanoic acid?
3-(2,5-dimethylpyrrol-1-yl)propanoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)propanoic acid is sourced from PubChem (CID 774196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).