3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

C8H11NO2 — CID 53442770

IUPAC3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-6-4-5(2)9-7(6)8(10)11/h4,9H,3H2,1-2H3,(H,10,11)
InChIKeyURMSWYHCRTYQJT-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.58
Rot. Bonds2

About 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 53442770) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID53442770
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-6-4-5(2)9-7(6)8(10)11/h4,9H,3H2,1-2H3,(H,10,11)
InChIKeyURMSWYHCRTYQJT-UHFFFAOYSA-N
XLogP1.58
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
5-methyl-1H-indole-2-carboxylic acid
CID 259188
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 223277
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479
Ethyl 3,5-dimethyl-4-ethyl-1H-pyrrole-2-carboxylate
CID 137480
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 2825669
Pyrrole-2,3,5-tricarboxylic acid
CID 150868
1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester
CID 96598

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid (CID 53442770) is 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid is CCc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is URMSWYHCRTYQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-6-4-5(2)9-7(6)8(10)11/h4,9H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 53442770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).