2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone

C8H5BrFNO4 — CID 171021355

IUPAC2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
SMILESO=C(CBr)c1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C8H5BrFNO4/c9-3-8(13)4-1-6(11(14)15)7(12)2-5(4)10/h1-2,12H,3H2
InChIKeyMCMKMQMEKQJRPA-UHFFFAOYSA-N
MW278.03 g/mol
LogP2.02
Rot. Bonds3

About 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone

2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone (PubChem CID 171021355) has the molecular formula C8H5BrFNO4 and a molecular weight of 278.03 g/mol. Its IUPAC name is 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
PubChem CID171021355
Molecular FormulaC8H5BrFNO4
Molecular Weight278.03 g/mol
Exact Mass276.94
IUPAC Name2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
SMILESO=C(CBr)c1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C8H5BrFNO4/c9-3-8(13)4-1-6(11(14)15)7(12)2-5(4)10/h1-2,12H,3H2
InChIKeyMCMKMQMEKQJRPA-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

1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225
2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 53441697
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
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-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
CID 131585352

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone (CID 171021355) is 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone is O=C(CBr)c1cc([N+](=O)[O-])c(O)cc1F.
What is the InChIKey of 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone?
The InChIKey is MCMKMQMEKQJRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4/c9-3-8(13)4-1-6(11(14)15)7(12)2-5(4)10/h1-2,12H,3H2.
What are the key properties of 2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone?
2-bromo-1-(2-fluoro-4-hydroxy-5-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-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone is sourced from PubChem (CID 171021355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).