4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C8H11NO2 — CID 67231761

IUPAC4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H11NO2/c1-5(2)6-3-7(8(10)11)9-4-6/h3-5,9H,1-2H3,(H,10,11)
InChIKeyFGRVVXIXWZZBCX-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.84
Rot. Bonds2

About 4-propan-2-yl-1H-pyrrole-2-carboxylic acid

4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 67231761) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID67231761
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H11NO2/c1-5(2)6-3-7(8(10)11)9-4-6/h3-5,9H,1-2H3,(H,10,11)
InChIKeyFGRVVXIXWZZBCX-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 67231761) is 4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FGRVVXIXWZZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5(2)6-3-7(8(10)11)9-4-6/h3-5,9H,1-2H3,(H,10,11).
What are the key properties of 4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67231761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).