4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C9H13NO2 — CID 102537632

IUPAC4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1cn(C(C)C)cc1C(=O)O
InChIInChI=1S/C9H13NO2/c1-6(2)10-4-7(3)8(5-10)9(11)12/h4-6H,1-3H3,(H,11,12)
InChIKeyRKETYQLYWCLNMU-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.08
Rot. Bonds2

About 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 102537632) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID102537632
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1cn(C(C)C)cc1C(=O)O
InChIInChI=1S/C9H13NO2/c1-6(2)10-4-7(3)8(5-10)9(11)12/h4-6H,1-3H3,(H,11,12)
InChIKeyRKETYQLYWCLNMU-UHFFFAOYSA-N
XLogP2.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 102537632) is 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1cn(C(C)C)cc1C(=O)O.
What is the InChIKey of 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is RKETYQLYWCLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(2)10-4-7(3)8(5-10)9(11)12/h4-6H,1-3H3,(H,11,12).
What are the key properties of 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 102537632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).