ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C15H16ClNO2 — CID 2741222

IUPACethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H16ClNO2/c1-4-19-15(18)14-9-10(2)17(11(14)3)13-7-5-12(16)6-8-13/h5-9H,4H2,1-3H3
InChIKeyWGWQKBOKWUZMSO-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.92
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 2741222) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID2741222
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Nameethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C15H16ClNO2/c1-4-19-15(18)14-9-10(2)17(11(14)3)13-7-5-12(16)6-8-13/h5-9H,4H2,1-3H3
InChIKeyWGWQKBOKWUZMSO-UHFFFAOYSA-N
XLogP3.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 2741222) is ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WGWQKBOKWUZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-4-19-15(18)14-9-10(2)17(11(14)3)13-7-5-12(16)6-8-13/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 3.92, 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)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2741222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).