ethyl 5-bromo-3-fluoro-2-nitrobenzoate

C9H7BrFNO4 — CID 134633551

IUPACethyl 5-bromo-3-fluoro-2-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO4/c1-2-16-9(13)6-3-5(10)4-7(11)8(6)12(14)15/h3-4H,2H2,1H3
InChIKeyLZZJEJYCFFHWGF-UHFFFAOYSA-N
MW292.06 g/mol
LogP2.67
Rot. Bonds3

About ethyl 5-bromo-3-fluoro-2-nitrobenzoate

ethyl 5-bromo-3-fluoro-2-nitrobenzoate (PubChem CID 134633551) has the molecular formula C9H7BrFNO4 and a molecular weight of 292.06 g/mol. Its IUPAC name is ethyl 5-bromo-3-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-3-fluoro-2-nitrobenzoate
PubChem CID134633551
Molecular FormulaC9H7BrFNO4
Molecular Weight292.06 g/mol
Exact Mass290.95
IUPAC Nameethyl 5-bromo-3-fluoro-2-nitrobenzoate
SMILESCCOC(=O)c1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO4/c1-2-16-9(13)6-3-5(10)4-7(11)8(6)12(14)15/h3-4H,2H2,1H3
InChIKeyLZZJEJYCFFHWGF-UHFFFAOYSA-N
XLogP2.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
CID 142396704
5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
CID 118807869
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-fluoro-2-nitrobenzoate?
The IUPAC name of ethyl 5-bromo-3-fluoro-2-nitrobenzoate (CID 134633551) is ethyl 5-bromo-3-fluoro-2-nitrobenzoate.
What is the SMILES notation for ethyl 5-bromo-3-fluoro-2-nitrobenzoate?
The canonical SMILES for ethyl 5-bromo-3-fluoro-2-nitrobenzoate is CCOC(=O)c1cc(Br)cc(F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 5-bromo-3-fluoro-2-nitrobenzoate?
The InChIKey is LZZJEJYCFFHWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO4/c1-2-16-9(13)6-3-5(10)4-7(11)8(6)12(14)15/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromo-3-fluoro-2-nitrobenzoate?
ethyl 5-bromo-3-fluoro-2-nitrobenzoate has a molecular weight of 292.06 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 134633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).