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

C16H12BrFN2O4 — CID 9398504

IUPACethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2O4/c1-2-24-16(21)13-8-12(20(22)23)9-19-15(13)6-4-10-3-5-11(17)7-14(10)18/h3-9H,2H2,1H3/b6-4+
InChIKeyQJFGFNJNSMDWHF-GQCTYLIASA-N
MW395.18 g/mol
LogP4.24
Rot. Bonds5

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

ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 9398504) has the molecular formula C16H12BrFN2O4 and a molecular weight of 395.18 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID9398504
Molecular FormulaC16H12BrFN2O4
Molecular Weight395.18 g/mol
Exact Mass394.00
IUPAC Nameethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(Br)cc1F
InChIInChI=1S/C16H12BrFN2O4/c1-2-24-16(21)13-8-12(20(22)23)9-19-15(13)6-4-10-3-5-11(17)7-14(10)18/h3-9H,2H2,1H3/b6-4+
InChIKeyQJFGFNJNSMDWHF-GQCTYLIASA-N
XLogP4.24
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 54.24
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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Related Compounds

ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 4808451
ethyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221
ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47046208
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598135
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 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
CID 155367892
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
ethyl 5-bromo-2-fluorobenzoate
CID 21113016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate (CID 9398504) is ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is QJFGFNJNSMDWHF-GQCTYLIASA-N. The full InChI is InChI=1S/C16H12BrFN2O4/c1-2-24-16(21)13-8-12(20(22)23)9-19-15(13)6-4-10-3-5-11(17)7-14(10)18/h3-9H,2H2,1H3/b6-4+.
What are the key properties of ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 395.18 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 9398504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).