[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C15H12N2O5 — CID 2549861

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H12N2O5/c18-14(13-2-1-9-16-13)10-22-15(19)8-5-11-3-6-12(7-4-11)17(20)21/h1-9,16H,10H2/b8-5+
InChIKeyVGNSJOUMXBWYBT-VMPITWQZSA-N
MW300.27 g/mol
LogP2.36
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2549861) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2549861
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H12N2O5/c18-14(13-2-1-9-16-13)10-22-15(19)8-5-11-3-6-12(7-4-11)17(20)21/h1-9,16H,10H2/b8-5+
InChIKeyVGNSJOUMXBWYBT-VMPITWQZSA-N
XLogP2.36
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2549861) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is VGNSJOUMXBWYBT-VMPITWQZSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-14(13-2-1-9-16-13)10-22-15(19)8-5-11-3-6-12(7-4-11)17(20)21/h1-9,16H,10H2/b8-5+.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 300.27 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2549861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).