ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate

C17H13F3N2O4 — CID 4808451

IUPACethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O4/c1-2-26-16(23)14-9-13(22(24)25)10-21-15(14)8-5-11-3-6-12(7-4-11)17(18,19)20/h3-10H,2H2,1H3
InChIKeyPEXSNHQLSSRHGN-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.36
Rot. Bonds5

About ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate

ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate (PubChem CID 4808451) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
PubChem CID4808451
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Nameethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O4/c1-2-26-16(23)14-9-13(22(24)25)10-21-15(14)8-5-11-3-6-12(7-4-11)17(18,19)20/h3-10H,2H2,1H3
InChIKeyPEXSNHQLSSRHGN-UHFFFAOYSA-N
XLogP4.36
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.36
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 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate 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 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221
ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598135
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9398504
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9040053
ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47046208
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
CID 51565176
ethyl 5-chloro-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]indolizine-1-carboxylate
CID 142749716
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate (CID 4808451) is ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
The InChIKey is PEXSNHQLSSRHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c1-2-26-16(23)14-9-13(22(24)25)10-21-15(14)8-5-11-3-6-12(7-4-11)17(18,19)20/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate?
ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 4808451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).