ethyl 2-(4-nitrobenzoyl)benzoate

C16H13NO5 — CID 24722830

IUPACethyl 2-(4-nitrobenzoyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-2-22-16(19)14-6-4-3-5-13(14)15(18)11-7-9-12(10-8-11)17(20)21/h3-10H,2H2,1H3
InChIKeyRKHBUPYSSMOWMO-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.00
Rot. Bonds5

About ethyl 2-(4-nitrobenzoyl)benzoate

ethyl 2-(4-nitrobenzoyl)benzoate (PubChem CID 24722830) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is ethyl 2-(4-nitrobenzoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(4-nitrobenzoyl)benzoate
PubChem CID24722830
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-(4-nitrobenzoyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-2-22-16(19)14-6-4-3-5-13(14)15(18)11-7-9-12(10-8-11)17(20)21/h3-10H,2H2,1H3
InChIKeyRKHBUPYSSMOWMO-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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 ethyl 2-(4-nitrobenzoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate
CID 23451891
2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium
CID 175529883
ethyl 5-methyl-1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4195476
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrobenzoyl)benzoate?
The IUPAC name of ethyl 2-(4-nitrobenzoyl)benzoate (CID 24722830) is ethyl 2-(4-nitrobenzoyl)benzoate.
What is the SMILES notation for ethyl 2-(4-nitrobenzoyl)benzoate?
The canonical SMILES for ethyl 2-(4-nitrobenzoyl)benzoate is CCOC(=O)c1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-nitrobenzoyl)benzoate?
The InChIKey is RKHBUPYSSMOWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-2-22-16(19)14-6-4-3-5-13(14)15(18)11-7-9-12(10-8-11)17(20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(4-nitrobenzoyl)benzoate?
ethyl 2-(4-nitrobenzoyl)benzoate has a molecular weight of 299.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrobenzoyl)benzoate is sourced from PubChem (CID 24722830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).