5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid

C13H14ClNO2 — CID 67463348

IUPAC5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid
SMILESCCC1(C(=O)O)CCC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C13H14ClNO2/c1-2-13(12(16)17)8-7-11(15-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyYITRRJGGYVFDHE-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.16
Rot. Bonds3

About 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid

5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid (PubChem CID 67463348) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid
PubChem CID67463348
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid
SMILESCCC1(C(=O)O)CCC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C13H14ClNO2/c1-2-13(12(16)17)8-7-11(15-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyYITRRJGGYVFDHE-UHFFFAOYSA-N
XLogP3.16
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid (CID 67463348) is 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid is CCC1(C(=O)O)CCC(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid?
The InChIKey is YITRRJGGYVFDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-2-13(12(16)17)8-7-11(15-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid?
5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid has a molecular weight of 251.71 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-ethyl-3,4-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 67463348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).