ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate

C16H13FN2O4 — CID 4808453

IUPACethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1C=Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4/c1-2-23-16(20)14-9-13(19(21)22)10-18-15(14)8-5-11-3-6-12(17)7-4-11/h3-10H,2H2,1H3
InChIKeyVNSXVBHZAOXUTB-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate

ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 4808453) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID4808453
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1C=Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O4/c1-2-23-16(20)14-9-13(19(21)22)10-18-15(14)8-5-11-3-6-12(17)7-4-11/h3-10H,2H2,1H3
InChIKeyVNSXVBHZAOXUTB-UHFFFAOYSA-N
XLogP3.48
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.48
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate (CID 4808453) is ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1C=Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is VNSXVBHZAOXUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-2-23-16(20)14-9-13(19(21)22)10-18-15(14)8-5-11-3-6-12(17)7-4-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 316.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 4808453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).