5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid

C10H15NO2 — CID 84718545

IUPAC5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)Cc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C10H15NO2/c1-10(2,3)6-7-4-5-8(11-7)9(12)13/h4-5,11H,6H2,1-3H3,(H,12,13)
InChIKeyPVULCYQYPIHKJD-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.30
Rot. Bonds2

About 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid

5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 84718545) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid
PubChem CID84718545
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)Cc1ccc(C(=O)O)[nH]1
InChIInChI=1S/C10H15NO2/c1-10(2,3)6-7-4-5-8(11-7)9(12)13/h4-5,11H,6H2,1-3H3,(H,12,13)
InChIKeyPVULCYQYPIHKJD-UHFFFAOYSA-N
XLogP2.30
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
5-methyl-1H-indole-2-carboxylic acid
CID 259188
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester
CID 96598
6-Methyl-1H-indole-2-carboxylic acid
CID 3163396
5-phenyl-1H-pyrrole-2-carboxylic acid
CID 226199
3-phenyl-1H-indole-2-carboxylic acid
CID 2763657
6-(propan-2-yl)-1H-indole-2-carboxylic acid
CID 3873975
5-Ethyl-2-indolecarboxylic acid
CID 269697

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid (CID 84718545) is 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid is CC(C)(C)Cc1ccc(C(=O)O)[nH]1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is PVULCYQYPIHKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)6-7-4-5-8(11-7)9(12)13/h4-5,11H,6H2,1-3H3,(H,12,13).
What are the key properties of 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid?
5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 84718545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).