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

C8H5BrFNO3 — CID 99770306

IUPAC2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
SMILESO=C(CBr)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO3/c9-4-7(12)5-2-1-3-6(10)8(5)11(13)14/h1-3H,4H2
InChIKeyDFPDFHIOJKSXLG-UHFFFAOYSA-N
MW262.03 g/mol
LogP2.31
Rot. Bonds3

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

2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone (PubChem CID 99770306) has the molecular formula C8H5BrFNO3 and a molecular weight of 262.03 g/mol. Its IUPAC name is 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
PubChem CID99770306
Molecular FormulaC8H5BrFNO3
Molecular Weight262.03 g/mol
Exact Mass260.94
IUPAC Name2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
SMILESO=C(CBr)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrFNO3/c9-4-7(12)5-2-1-3-6(10)8(5)11(13)14/h1-3H,4H2
InChIKeyDFPDFHIOJKSXLG-UHFFFAOYSA-N
XLogP2.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.03
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 131414926
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one
CID 134616625
3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
CID 134624762
2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone
CID 173459031
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
(3-fluoro-2-nitrophenyl)methanol
CID 57368636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone (CID 99770306) is 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone is O=C(CBr)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone?
The InChIKey is DFPDFHIOJKSXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO3/c9-4-7(12)5-2-1-3-6(10)8(5)11(13)14/h1-3H,4H2.
What are the key properties of 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone?
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone has a molecular weight of 262.03 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone is sourced from PubChem (CID 99770306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).