ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

C14H14BrNO3 — CID 744948

IUPACethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C14H14BrNO3/c1-3-19-14(18)12-8-13(17)16(9(12)2)11-6-4-10(15)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyUVKOXVREYBLJFO-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.02
Rot. Bonds3

About ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 744948) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID744948
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Nameethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C14H14BrNO3/c1-3-19-14(18)12-8-13(17)16(9(12)2)11-6-4-10(15)5-7-11/h4-7H,3,8H2,1-2H3
InChIKeyUVKOXVREYBLJFO-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 744948) is ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is UVKOXVREYBLJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-19-14(18)12-8-13(17)16(9(12)2)11-6-4-10(15)5-7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 744948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).