[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate

C13H10BrNO3 — CID 5034039

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO3/c14-10-5-3-9(4-6-10)13(17)18-8-12(16)11-2-1-7-15-11/h1-7,15H,8H2
InChIKeyHEUJSUCXFZGGQT-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.82
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate (PubChem CID 5034039) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate
PubChem CID5034039
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO3/c14-10-5-3-9(4-6-10)13(17)18-8-12(16)11-2-1-7-15-11/h1-7,15H,8H2
InChIKeyHEUJSUCXFZGGQT-UHFFFAOYSA-N
XLogP2.82
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate (CID 5034039) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate is O=C(OCC(=O)c1ccc[nH]1)c1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate?
The InChIKey is HEUJSUCXFZGGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c14-10-5-3-9(4-6-10)13(17)18-8-12(16)11-2-1-7-15-11/h1-7,15H,8H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate has a molecular weight of 308.13 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate is sourced from PubChem (CID 5034039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).