1-propylpyrrole-3-carboxylic acid

C8H11NO2 — CID 70182484

IUPAC1-propylpyrrole-3-carboxylic acid
SMILESCCCn1ccc(C(=O)O)c1
InChIInChI=1S/C8H11NO2/c1-2-4-9-5-3-7(6-9)8(10)11/h3,5-6H,2,4H2,1H3,(H,10,11)
InChIKeyBAJKVYHRAWKUMA-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.60
Rot. Bonds3

About 1-propylpyrrole-3-carboxylic acid

1-propylpyrrole-3-carboxylic acid (PubChem CID 70182484) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-propylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-propylpyrrole-3-carboxylic acid
PubChem CID70182484
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-propylpyrrole-3-carboxylic acid
SMILESCCCn1ccc(C(=O)O)c1
InChIInChI=1S/C8H11NO2/c1-2-4-9-5-3-7(6-9)8(10)11/h3,5-6H,2,4H2,1H3,(H,10,11)
InChIKeyBAJKVYHRAWKUMA-UHFFFAOYSA-N
XLogP1.60
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propylpyrrole-3-carboxylic acid?
The IUPAC name of 1-propylpyrrole-3-carboxylic acid (CID 70182484) is 1-propylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-propylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-propylpyrrole-3-carboxylic acid is CCCn1ccc(C(=O)O)c1.
What is the InChIKey of 1-propylpyrrole-3-carboxylic acid?
The InChIKey is BAJKVYHRAWKUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-4-9-5-3-7(6-9)8(10)11/h3,5-6H,2,4H2,1H3,(H,10,11).
What are the key properties of 1-propylpyrrole-3-carboxylic acid?
1-propylpyrrole-3-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpyrrole-3-carboxylic acid is sourced from PubChem (CID 70182484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).