ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate

C12H10BrFN2O4 — CID 116739939

IUPACethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN2O4/c1-3-20-11(17)12(2,6-15)7-4-8(13)9(14)5-10(7)16(18)19/h4-5H,3H2,1-2H3
InChIKeyNCRFYMARWKBLBQ-UHFFFAOYSA-N
MW345.12 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate

ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate (PubChem CID 116739939) has the molecular formula C12H10BrFN2O4 and a molecular weight of 345.12 g/mol. Its IUPAC name is ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
PubChem CID116739939
Molecular FormulaC12H10BrFN2O4
Molecular Weight345.12 g/mol
Exact Mass343.98
IUPAC Nameethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
SMILESCCOC(=O)C(C)(C#N)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN2O4/c1-3-20-11(17)12(2,6-15)7-4-8(13)9(14)5-10(7)16(18)19/h4-5H,3H2,1-2H3
InChIKeyNCRFYMARWKBLBQ-UHFFFAOYSA-N
XLogP2.84
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 52.84
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 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
CID 103519861
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
CID 103483106
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
CID 170357683
ethyl 2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]-2-cyanopropanoate
CID 67099495
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)propanoate
CID 104572268
ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate
CID 165451566
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate?
The IUPAC name of ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate (CID 116739939) is ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate?
The canonical SMILES for ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate is CCOC(=O)C(C)(C#N)c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate?
The InChIKey is NCRFYMARWKBLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O4/c1-3-20-11(17)12(2,6-15)7-4-8(13)9(14)5-10(7)16(18)19/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate?
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate has a molecular weight of 345.12 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate is sourced from PubChem (CID 116739939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).