4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

C13H12ClNO2 — CID 11299678

IUPAC4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)
InChIKeyJXYKONJPFAHRTG-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.15
Rot. Bonds4

About 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid

4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 11299678) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
PubChem CID11299678
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)
InChIKeyJXYKONJPFAHRTG-UHFFFAOYSA-N
XLogP3.15
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid (CID 11299678) is 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JXYKONJPFAHRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17).
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid?
4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11299678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).