[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate

C14H12N2O6 — CID 4790961

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H12N2O6/c17-12(10-4-3-7-15-10)8-22-14(18)9-21-13-6-2-1-5-11(13)16(19)20/h1-7,15H,8-9H2
InChIKeyQHVKLONIQJIHFU-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.73
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 4790961) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate
PubChem CID4790961
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H12N2O6/c17-12(10-4-3-7-15-10)8-22-14(18)9-21-13-6-2-1-5-11(13)16(19)20/h1-7,15H,8-9H2
InChIKeyQHVKLONIQJIHFU-UHFFFAOYSA-N
XLogP1.73
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate 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 [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate (CID 4790961) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate is O=C(COc1ccccc1[N+](=O)[O-])OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is QHVKLONIQJIHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-12(10-4-3-7-15-10)8-22-14(18)9-21-13-6-2-1-5-11(13)16(19)20/h1-7,15H,8-9H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 304.26 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 4790961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).