ethyl 5-methyl-1-phenylpyrrole-3-carboxylate

C14H15NO2 — CID 86012716

IUPACethyl 5-methyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccccc2)c1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-9-11(2)15(10-12)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3
InChIKeyUHMKMCNYLTYTLT-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.96
Rot. Bonds3

About ethyl 5-methyl-1-phenylpyrrole-3-carboxylate

ethyl 5-methyl-1-phenylpyrrole-3-carboxylate (PubChem CID 86012716) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 5-methyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-phenylpyrrole-3-carboxylate
PubChem CID86012716
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl 5-methyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ccccc2)c1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-9-11(2)15(10-12)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3
InChIKeyUHMKMCNYLTYTLT-UHFFFAOYSA-N
XLogP2.96
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-phenylpyrrole-3-carboxylate (CID 86012716) is ethyl 5-methyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2ccccc2)c1.
What is the InChIKey of ethyl 5-methyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is UHMKMCNYLTYTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-17-14(16)12-9-11(2)15(10-12)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-phenylpyrrole-3-carboxylate?
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 86012716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).