ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate

C13H12ClNO2 — CID 170871926

IUPACethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2/c1-2-17-13(16)12-4-3-9-15(12)11-7-5-10(14)6-8-11/h3-9H,2H2,1H3
InChIKeyOONKMZJKBCFYEE-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.31
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate

ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate (PubChem CID 170871926) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
PubChem CID170871926
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Nameethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2/c1-2-17-13(16)12-4-3-9-15(12)11-7-5-10(14)6-8-11/h3-9H,2H2,1H3
InChIKeyOONKMZJKBCFYEE-UHFFFAOYSA-N
XLogP3.31
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-[1-(4-chlorophenyl)pyrrol-2-yl]propanoate
CID 170884750
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
ethyl 3-amino-1-(4-chlorophenyl)pyrazole-5-carboxylate
CID 177207575
ethyl 1-(methylamino)pyrrole-2-carboxylate
CID 90307328
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440
ethyl 1-formylpyrrole-2-carboxylate
CID 69374156
methyl 1-[4-(aminomethyl)phenyl]pyrrole-2-carboxylate
CID 86071262
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate (CID 170871926) is ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate is CCOC(=O)c1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate?
The InChIKey is OONKMZJKBCFYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-2-17-13(16)12-4-3-9-15(12)11-7-5-10(14)6-8-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate?
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate has a molecular weight of 249.70 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 170871926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).