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

C8H11NO2 — CID 82595114

IUPAC2-(1,4-dimethylpyrrol-3-yl)acetic acid
SMILESCc1cn(C)cc1CC(=O)O
InChIInChI=1S/C8H11NO2/c1-6-4-9(2)5-7(6)3-8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyREYHBYKRXZROJR-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.96
Rot. Bonds2

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

2-(1,4-dimethylpyrrol-3-yl)acetic acid (PubChem CID 82595114) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-(1,4-dimethylpyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4-dimethylpyrrol-3-yl)acetic acid
PubChem CID82595114
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-(1,4-dimethylpyrrol-3-yl)acetic acid
SMILESCc1cn(C)cc1CC(=O)O
InChIInChI=1S/C8H11NO2/c1-6-4-9(2)5-7(6)3-8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyREYHBYKRXZROJR-UHFFFAOYSA-N
XLogP0.96
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.96
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)acetic acid?
The IUPAC name of 2-(1,4-dimethylpyrrol-3-yl)acetic acid (CID 82595114) is 2-(1,4-dimethylpyrrol-3-yl)acetic acid.
What is the SMILES notation for 2-(1,4-dimethylpyrrol-3-yl)acetic acid?
The canonical SMILES for 2-(1,4-dimethylpyrrol-3-yl)acetic acid is Cc1cn(C)cc1CC(=O)O.
What is the InChIKey of 2-(1,4-dimethylpyrrol-3-yl)acetic acid?
The InChIKey is REYHBYKRXZROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6-4-9(2)5-7(6)3-8(10)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(1,4-dimethylpyrrol-3-yl)acetic acid?
2-(1,4-dimethylpyrrol-3-yl)acetic acid has a molecular weight of 153.18 g/mol, XLogP of 0.96, 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)acetic acid is sourced from PubChem (CID 82595114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).