2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone

C8H5BrFNO4 — CID 53441697

IUPAC2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
SMILESO=C(CBr)c1cc(F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H5BrFNO4/c9-3-7(12)5-1-4(10)2-6(8(5)13)11(14)15/h1-2,13H,3H2
InChIKeyDWSAJYYETWLPEB-UHFFFAOYSA-N
MW278.03 g/mol
LogP2.02
Rot. Bonds3

About 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone

2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone (PubChem CID 53441697) has the molecular formula C8H5BrFNO4 and a molecular weight of 278.03 g/mol. Its IUPAC name is 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
PubChem CID53441697
Molecular FormulaC8H5BrFNO4
Molecular Weight278.03 g/mol
Exact Mass276.94
IUPAC Name2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
SMILESO=C(CBr)c1cc(F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H5BrFNO4/c9-3-7(12)5-1-4(10)2-6(8(5)13)11(14)15/h1-2,13H,3H2
InChIKeyDWSAJYYETWLPEB-UHFFFAOYSA-N
XLogP2.02
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-4-hydroxy-5-nitrophenyl)ethanone
CID 171021355
1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
4-fluoro-2-(hydroxymethyl)-6-nitrophenol
CID 117280586
2-bromo-1-(5-fluoro-2-hydroxy-3-methoxyphenyl)ethanone
CID 171020270
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
4-fluoro-2-nitro-6-(trifluoromethyl)phenol
CID 69400502
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
2-bromo-1-(2-bromo-3,5-difluorophenyl)ethanone
CID 122237338
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone (CID 53441697) is 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone is O=C(CBr)c1cc(F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone?
The InChIKey is DWSAJYYETWLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4/c9-3-7(12)5-1-4(10)2-6(8(5)13)11(14)15/h1-2,13H,3H2.
What are the key properties of 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone?
2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone has a molecular weight of 278.03 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 53441697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).