5-bromo-1-ethyl-3-fluoro-2-nitrobenzene

C8H7BrFNO2 — CID 118807869

IUPAC5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
SMILESCCc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7BrFNO2/c1-2-5-3-6(9)4-7(10)8(5)11(12)13/h3-4H,2H2,1H3
InChIKeyGMVNNFIAWFJASI-UHFFFAOYSA-N
MW248.05 g/mol
LogP3.06
Rot. Bonds2

About 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene

5-bromo-1-ethyl-3-fluoro-2-nitrobenzene (PubChem CID 118807869) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
PubChem CID118807869
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Name5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
SMILESCCc1cc(Br)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7BrFNO2/c1-2-5-3-6(9)4-7(10)8(5)11(12)13/h3-4H,2H2,1H3
InChIKeyGMVNNFIAWFJASI-UHFFFAOYSA-N
XLogP3.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene?
The IUPAC name of 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene (CID 118807869) is 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene.
What is the SMILES notation for 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene?
The canonical SMILES for 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene is CCc1cc(Br)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene?
The InChIKey is GMVNNFIAWFJASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-2-5-3-6(9)4-7(10)8(5)11(12)13/h3-4H,2H2,1H3.
What are the key properties of 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene?
5-bromo-1-ethyl-3-fluoro-2-nitrobenzene has a molecular weight of 248.05 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-3-fluoro-2-nitrobenzene is sourced from PubChem (CID 118807869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).