[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate

C16H13NO5 — CID 2754201

IUPAC[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-11(18)22-16(15(19)12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(20)21/h2-10,16H,1H3
InChIKeyLSVKWLBIKOYJJX-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.08
Rot. Bonds5

About [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate (PubChem CID 2754201) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
PubChem CID2754201
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
SMILESCC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-11(18)22-16(15(19)12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(20)21/h2-10,16H,1H3
InChIKeyLSVKWLBIKOYJJX-UHFFFAOYSA-N
XLogP3.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 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 [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate?
The IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate (CID 2754201) is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate.
What is the SMILES notation for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate?
The canonical SMILES for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate is CC(=O)OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate?
The InChIKey is LSVKWLBIKOYJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-11(18)22-16(15(19)12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(20)21/h2-10,16H,1H3.
What are the key properties of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate?
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate has a molecular weight of 299.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate is sourced from PubChem (CID 2754201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).