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

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Related Compounds

ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 7410040
ethyl (2S,3E)-3-[(4-fluorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 7411921
ethyl 4-(4-bromoanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3327045
ethyl (2S,3E)-1-(4-fluorophenyl)-2-methyl-4,5-dioxo-3-(phenylhydrazinylidene)pyrrolidine-2-carboxylate
CID 7300871
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
ethyl 4-(4-chloroanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 3540940
ethyl 4-(2-ethoxycarbonylanilino)-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2889021
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl 4-anilino-3-[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoacetyl]-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 51138450

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).