2-(1,4-dimethylpyrrol-3-yl)propanoic acid

C9H13NO2 — CID 177059756

IUPAC2-(1,4-dimethylpyrrol-3-yl)propanoic acid
SMILESCc1cn(C)cc1C(C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-6-4-10(3)5-8(6)7(2)9(11)12/h4-5,7H,1-3H3,(H,11,12)
InChIKeyARNNIMXBZRGARQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.52
Rot. Bonds2

About 2-(1,4-dimethylpyrrol-3-yl)propanoic acid

2-(1,4-dimethylpyrrol-3-yl)propanoic acid (PubChem CID 177059756) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(1,4-dimethylpyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,4-dimethylpyrrol-3-yl)propanoic acid
PubChem CID177059756
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-(1,4-dimethylpyrrol-3-yl)propanoic acid
SMILESCc1cn(C)cc1C(C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-6-4-10(3)5-8(6)7(2)9(11)12/h4-5,7H,1-3H3,(H,11,12)
InChIKeyARNNIMXBZRGARQ-UHFFFAOYSA-N
XLogP1.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpyrrol-3-yl)propanoic acid?
The IUPAC name of 2-(1,4-dimethylpyrrol-3-yl)propanoic acid (CID 177059756) is 2-(1,4-dimethylpyrrol-3-yl)propanoic acid.
What is the SMILES notation for 2-(1,4-dimethylpyrrol-3-yl)propanoic acid?
The canonical SMILES for 2-(1,4-dimethylpyrrol-3-yl)propanoic acid is Cc1cn(C)cc1C(C)C(=O)O.
What is the InChIKey of 2-(1,4-dimethylpyrrol-3-yl)propanoic acid?
The InChIKey is ARNNIMXBZRGARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-4-10(3)5-8(6)7(2)9(11)12/h4-5,7H,1-3H3,(H,11,12).
What are the key properties of 2-(1,4-dimethylpyrrol-3-yl)propanoic acid?
2-(1,4-dimethylpyrrol-3-yl)propanoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpyrrol-3-yl)propanoic acid is sourced from PubChem (CID 177059756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).