1-(2-methylpropyl)pyrrole-3-carboxylic acid

C9H13NO2 — CID 79009204

IUPAC1-(2-methylpropyl)pyrrole-3-carboxylic acid
SMILESCC(C)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C9H13NO2/c1-7(2)5-10-4-3-8(6-10)9(11)12/h3-4,6-7H,5H2,1-2H3,(H,11,12)
InChIKeyYWRUHLHNSFNQES-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.84
Rot. Bonds3

About 1-(2-methylpropyl)pyrrole-3-carboxylic acid

1-(2-methylpropyl)pyrrole-3-carboxylic acid (PubChem CID 79009204) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(2-methylpropyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)pyrrole-3-carboxylic acid
PubChem CID79009204
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(2-methylpropyl)pyrrole-3-carboxylic acid
SMILESCC(C)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C9H13NO2/c1-7(2)5-10-4-3-8(6-10)9(11)12/h3-4,6-7H,5H2,1-2H3,(H,11,12)
InChIKeyYWRUHLHNSFNQES-UHFFFAOYSA-N
XLogP1.84
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)pyrrole-3-carboxylic acid (CID 79009204) is 1-(2-methylpropyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)pyrrole-3-carboxylic acid is CC(C)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-(2-methylpropyl)pyrrole-3-carboxylic acid?
The InChIKey is YWRUHLHNSFNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)5-10-4-3-8(6-10)9(11)12/h3-4,6-7H,5H2,1-2H3,(H,11,12).
What are the key properties of 1-(2-methylpropyl)pyrrole-3-carboxylic acid?
1-(2-methylpropyl)pyrrole-3-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).