3-propan-2-yl-2H-pyrrole-5-carboxylic acid

C8H11NO2 — CID 157182486

IUPAC3-propan-2-yl-2H-pyrrole-5-carboxylic acid
SMILESCC(C)C1=CC(C(=O)O)=NC1
InChIInChI=1S/C8H11NO2/c1-5(2)6-3-7(8(10)11)9-4-6/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyYYGXLQPMPVFIKU-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.11
Rot. Bonds2

About 3-propan-2-yl-2H-pyrrole-5-carboxylic acid

3-propan-2-yl-2H-pyrrole-5-carboxylic acid (PubChem CID 157182486) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-propan-2-yl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-2H-pyrrole-5-carboxylic acid
PubChem CID157182486
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-propan-2-yl-2H-pyrrole-5-carboxylic acid
SMILESCC(C)C1=CC(C(=O)O)=NC1
InChIInChI=1S/C8H11NO2/c1-5(2)6-3-7(8(10)11)9-4-6/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyYYGXLQPMPVFIKU-UHFFFAOYSA-N
XLogP1.11
TPSA49.66 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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2H-pyrrole-5-carboxylic acid?
The IUPAC name of 3-propan-2-yl-2H-pyrrole-5-carboxylic acid (CID 157182486) is 3-propan-2-yl-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-2H-pyrrole-5-carboxylic acid is CC(C)C1=CC(C(=O)O)=NC1.
What is the InChIKey of 3-propan-2-yl-2H-pyrrole-5-carboxylic acid?
The InChIKey is YYGXLQPMPVFIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5(2)6-3-7(8(10)11)9-4-6/h3,5H,4H2,1-2H3,(H,10,11).
What are the key properties of 3-propan-2-yl-2H-pyrrole-5-carboxylic acid?
3-propan-2-yl-2H-pyrrole-5-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 157182486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).