1,2,5-trimethylpyrrole-3-carboxylic acid

C8H11NO2 — CID 736491

IUPAC1,2,5-trimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1C
InChIInChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)
InChIKeyJTEBLTWGSAXWEE-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.34
Rot. Bonds1

About 1,2,5-trimethylpyrrole-3-carboxylic acid

1,2,5-trimethylpyrrole-3-carboxylic acid (PubChem CID 736491) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1,2,5-trimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1,2,5-trimethylpyrrole-3-carboxylic acid
PubChem CID736491
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1,2,5-trimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1C
InChIInChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)
InChIKeyJTEBLTWGSAXWEE-UHFFFAOYSA-N
XLogP1.34
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1,2,5-trimethylpyrrole-3-carboxylic acid (CID 736491) is 1,2,5-trimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1,2,5-trimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1,2,5-trimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1C.
What is the InChIKey of 1,2,5-trimethylpyrrole-3-carboxylic acid?
The InChIKey is JTEBLTWGSAXWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11).
What are the key properties of 1,2,5-trimethylpyrrole-3-carboxylic acid?
1,2,5-trimethylpyrrole-3-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 736491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).