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

C8H11NO2 — CID 157182697

IUPAC5-propan-2-yl-2H-pyrrole-3-carboxylic acid
SMILESCC(C)C1=NCC(C(=O)O)=C1
InChIInChI=1S/C8H11NO2/c1-5(2)7-3-6(4-9-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyYUJGXSBUSHLTOO-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.11
Rot. Bonds2

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

5-propan-2-yl-2H-pyrrole-3-carboxylic acid (PubChem CID 157182697) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 5-propan-2-yl-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-2H-pyrrole-3-carboxylic acid
PubChem CID157182697
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name5-propan-2-yl-2H-pyrrole-3-carboxylic acid
SMILESCC(C)C1=NCC(C(=O)O)=C1
InChIInChI=1S/C8H11NO2/c1-5(2)7-3-6(4-9-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyYUJGXSBUSHLTOO-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 5-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-propan-2-yl-2H-pyrrole-3-carboxylic acid (CID 157182697) is 5-propan-2-yl-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-2H-pyrrole-3-carboxylic acid is CC(C)C1=NCC(C(=O)O)=C1.
What is the InChIKey of 5-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The InChIKey is YUJGXSBUSHLTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5(2)7-3-6(4-9-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11).
What are the key properties of 5-propan-2-yl-2H-pyrrole-3-carboxylic acid?
5-propan-2-yl-2H-pyrrole-3-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 5-propan-2-yl-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 157182697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).