ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

C14H14BrNO4 — CID 2891433

IUPACethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)C(Br)=C(O)C(=O)N1c1ccccc1
InChIInChI=1S/C14H14BrNO4/c1-3-20-13(19)14(2)11(15)10(17)12(18)16(14)9-7-5-4-6-8-9/h4-8,17H,3H2,1-2H3
InChIKeyBFWZGZLHESZCKJ-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.52
Rot. Bonds3

About ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate

ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (PubChem CID 2891433) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
PubChem CID2891433
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Nameethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)C(Br)=C(O)C(=O)N1c1ccccc1
InChIInChI=1S/C14H14BrNO4/c1-3-20-13(19)14(2)11(15)10(17)12(18)16(14)9-7-5-4-6-8-9/h4-8,17H,3H2,1-2H3
InChIKeyBFWZGZLHESZCKJ-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate (CID 2891433) is ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is CCOC(=O)C1(C)C(Br)=C(O)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
The InChIKey is BFWZGZLHESZCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-3-20-13(19)14(2)11(15)10(17)12(18)16(14)9-7-5-4-6-8-9/h4-8,17H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate?
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate has a molecular weight of 340.17 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 2891433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).