3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid

C13H12ClNO2 — CID 117223339

IUPAC3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1ccc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C13H12ClNO2/c1-2-15-8-7-11(12(15)13(16)17)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)
InChIKeyPJHKGVHSDRRDGA-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.53
Rot. Bonds3

About 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid

3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (PubChem CID 117223339) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
PubChem CID117223339
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1ccc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C13H12ClNO2/c1-2-15-8-7-11(12(15)13(16)17)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3,(H,16,17)
InChIKeyPJHKGVHSDRRDGA-UHFFFAOYSA-N
XLogP3.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-ethylpyrrole-2-carboxylic acid;hydrochloride
CID 158456675
[3-(4-chlorophenyl)-1-methylpyrrol-2-yl]-phenylmethanone
CID 19021727
5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid
CID 82036544
1-[4-(4-chlorophenyl)-1-ethylimidazol-2-yl]ethanone
CID 141478336
[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethanone
CID 11289849
4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 83647480
sodium;5-(4-chlorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylic acid;hydride
CID 173392011
3-(4-chlorophenyl)-1-ethylpyrrolo[2,3-b]pyrrolizin-8-one
CID 71403727
1-ethyl-7-hydroxy-4-phenylindole-6-carboxylic acid
CID 174792503
3-(4-chlorophenyl)-2-ethyl-6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82035290
3-(4-chlorophenyl)furan-2-carboxylic acid
CID 43153224
5-chloro-1-ethylbenzimidazole-2-carboxylic acid
CID 130659632

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid (CID 117223339) is 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is CCn1ccc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is PJHKGVHSDRRDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-2-15-8-7-11(12(15)13(16)17)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid?
3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 117223339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).