3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

C14H14ClNO2 — CID 117222652

IUPAC3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1ccc(-c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C14H14ClNO2/c1-9(2)16-8-7-11(13(16)14(17)18)10-5-3-4-6-12(10)15/h3-9H,1-2H3,(H,17,18)
InChIKeyIGNMQWPIFWAHQS-UHFFFAOYSA-N
MW263.72 g/mol
LogP4.09
Rot. Bonds3

About 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 117222652) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID117222652
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1ccc(-c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C14H14ClNO2/c1-9(2)16-8-7-11(13(16)14(17)18)10-5-3-4-6-12(10)15/h3-9H,1-2H3,(H,17,18)
InChIKeyIGNMQWPIFWAHQS-UHFFFAOYSA-N
XLogP4.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 117222652) is 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1ccc(-c2ccccc2Cl)c1C(=O)O.
What is the InChIKey of 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is IGNMQWPIFWAHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-9(2)16-8-7-11(13(16)14(17)18)10-5-3-4-6-12(10)15/h3-9H,1-2H3,(H,17,18).
What are the key properties of 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 263.72 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 117222652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).