ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate

C10H9BrFNO5 — CID 43092999

IUPACethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
SMILESCCOC(=O)COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO5/c1-2-17-9(14)5-18-10-7(11)3-6(12)4-8(10)13(15)16/h3-4H,2,5H2,1H3
InChIKeyWGXMEEDTTXNSGM-UHFFFAOYSA-N
MW322.09 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate

ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate (PubChem CID 43092999) has the molecular formula C10H9BrFNO5 and a molecular weight of 322.09 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
PubChem CID43092999
Molecular FormulaC10H9BrFNO5
Molecular Weight322.09 g/mol
Exact Mass320.96
IUPAC Nameethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
SMILESCCOC(=O)COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFNO5/c1-2-17-9(14)5-18-10-7(11)3-6(12)4-8(10)13(15)16/h3-4H,2,5H2,1H3
InChIKeyWGXMEEDTTXNSGM-UHFFFAOYSA-N
XLogP2.44
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.09
LogP ≤ 52.44
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

1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
CID 103066054
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid
CID 139653226
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate?
The IUPAC name of ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate (CID 43092999) is ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate?
The canonical SMILES for ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate is CCOC(=O)COc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate?
The InChIKey is WGXMEEDTTXNSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO5/c1-2-17-9(14)5-18-10-7(11)3-6(12)4-8(10)13(15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate?
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate has a molecular weight of 322.09 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate is sourced from PubChem (CID 43092999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).