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

C8H5ClFNO4 — CID 171021910

IUPAC2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
SMILESO=C(CCl)c1cc(O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO4/c9-3-7(13)5-1-4(12)2-6(10)8(5)11(14)15/h1-2,12H,3H2
InChIKeyGTJYDQIFJYSYCK-UHFFFAOYSA-N
MW233.58 g/mol
LogP1.86
Rot. Bonds3

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

2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone (PubChem CID 171021910) has the molecular formula C8H5ClFNO4 and a molecular weight of 233.58 g/mol. Its IUPAC name is 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
PubChem CID171021910
Molecular FormulaC8H5ClFNO4
Molecular Weight233.58 g/mol
Exact Mass232.99
IUPAC Name2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
SMILESO=C(CCl)c1cc(O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO4/c9-3-7(13)5-1-4(12)2-6(10)8(5)11(14)15/h1-2,12H,3H2
InChIKeyGTJYDQIFJYSYCK-UHFFFAOYSA-N
XLogP1.86
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.58
LogP ≤ 51.86
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-chloro-1-(2,3-difluoro-5-hydroxyphenyl)ethanone
CID 130968300
1-(2-amino-5-hydroxy-3-nitrophenyl)-2-chloroethanone
CID 171023003
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
CID 171015569
2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
CID 171020679
3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane
CID 145166626
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406
2-chloro-1-(2-iodo-4-methyl-3-nitrophenyl)ethanone
CID 171017263
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone?
The IUPAC name of 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone (CID 171021910) is 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone is O=C(CCl)c1cc(O)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone?
The InChIKey is GTJYDQIFJYSYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO4/c9-3-7(13)5-1-4(12)2-6(10)8(5)11(14)15/h1-2,12H,3H2.
What are the key properties of 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone?
2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone has a molecular weight of 233.58 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone is sourced from PubChem (CID 171021910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).