1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone

C8H5BrFNO3 — CID 130895586

IUPAC1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(F)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO3/c1-4(12)7-6(10)3-2-5(9)8(7)11(13)14/h2-3H,1H3
InChIKeyRBIYGEYKHNADDF-UHFFFAOYSA-N
MW262.03 g/mol
LogP2.70
Rot. Bonds2

About 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone

1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone (PubChem CID 130895586) has the molecular formula C8H5BrFNO3 and a molecular weight of 262.03 g/mol. Its IUPAC name is 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
PubChem CID130895586
Molecular FormulaC8H5BrFNO3
Molecular Weight262.03 g/mol
Exact Mass260.94
IUPAC Name1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
SMILESCC(=O)c1c(F)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO3/c1-4(12)7-6(10)3-2-5(9)8(7)11(13)14/h2-3H,1H3
InChIKeyRBIYGEYKHNADDF-UHFFFAOYSA-N
XLogP2.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.03
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
3,6-difluoro-2-nitrobenzamide
CID 131169296
1-[3-bromo-6-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131371837
6-bromo-3-fluoro-N-methyl-2-nitroaniline
CID 164567208
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
1-(2-bromo-6-fluoro-3-hydroxyphenyl)ethanone
CID 84795792
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone?
The IUPAC name of 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone (CID 130895586) is 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone is CC(=O)c1c(F)ccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone?
The InChIKey is RBIYGEYKHNADDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO3/c1-4(12)7-6(10)3-2-5(9)8(7)11(13)14/h2-3H,1H3.
What are the key properties of 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone?
1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone has a molecular weight of 262.03 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone is sourced from PubChem (CID 130895586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).