4-prop-2-enyl-1H-pyrrole-2-carboxylic acid

C8H9NO2 — CID 67809027

IUPAC4-prop-2-enyl-1H-pyrrole-2-carboxylic acid
SMILESC=CCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H9NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h2,4-5,9H,1,3H2,(H,10,11)
InChIKeyNQZHKBNYAPONGA-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.44
Rot. Bonds3

About 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid

4-prop-2-enyl-1H-pyrrole-2-carboxylic acid (PubChem CID 67809027) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-prop-2-enyl-1H-pyrrole-2-carboxylic acid
PubChem CID67809027
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-prop-2-enyl-1H-pyrrole-2-carboxylic acid
SMILESC=CCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H9NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h2,4-5,9H,1,3H2,(H,10,11)
InChIKeyNQZHKBNYAPONGA-UHFFFAOYSA-N
XLogP1.44
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid (CID 67809027) is 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid is C=CCc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NQZHKBNYAPONGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h2,4-5,9H,1,3H2,(H,10,11).
What are the key properties of 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid?
4-prop-2-enyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 151.16 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67809027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).