ethyl 4-nitro-3-pyridin-3-ylbenzoate

C14H12N2O4 — CID 46317733

IUPACethyl 4-nitro-3-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(-c2cccnc2)c1
InChIInChI=1S/C14H12N2O4/c1-2-20-14(17)10-5-6-13(16(18)19)12(8-10)11-4-3-7-15-9-11/h3-9H,2H2,1H3
InChIKeyVZRHTNRDIGACCG-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.83
Rot. Bonds4

About ethyl 4-nitro-3-pyridin-3-ylbenzoate

ethyl 4-nitro-3-pyridin-3-ylbenzoate (PubChem CID 46317733) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 4-nitro-3-pyridin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-nitro-3-pyridin-3-ylbenzoate
PubChem CID46317733
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Nameethyl 4-nitro-3-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(-c2cccnc2)c1
InChIInChI=1S/C14H12N2O4/c1-2-20-14(17)10-5-6-13(16(18)19)12(8-10)11-4-3-7-15-9-11/h3-9H,2H2,1H3
InChIKeyVZRHTNRDIGACCG-UHFFFAOYSA-N
XLogP2.83
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.83
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 4-nitro-3-pyridin-3-ylbenzoate 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

ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633751
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 3-fluoro-5-pyridin-3-ylbenzoate
CID 46317693
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 4-[(3-chloro-4-pyridinyl)amino]-3-nitrobenzoate
CID 169316040
ethyl 5-fluoro-6-pyridin-3-ylpyridine-3-carboxylate
CID 46317855
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-pyridin-3-ylbenzoate?
The IUPAC name of ethyl 4-nitro-3-pyridin-3-ylbenzoate (CID 46317733) is ethyl 4-nitro-3-pyridin-3-ylbenzoate.
What is the SMILES notation for ethyl 4-nitro-3-pyridin-3-ylbenzoate?
The canonical SMILES for ethyl 4-nitro-3-pyridin-3-ylbenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(-c2cccnc2)c1.
What is the InChIKey of ethyl 4-nitro-3-pyridin-3-ylbenzoate?
The InChIKey is VZRHTNRDIGACCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-2-20-14(17)10-5-6-13(16(18)19)12(8-10)11-4-3-7-15-9-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-nitro-3-pyridin-3-ylbenzoate?
ethyl 4-nitro-3-pyridin-3-ylbenzoate has a molecular weight of 272.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-3-pyridin-3-ylbenzoate is sourced from PubChem (CID 46317733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).