1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone

C8H6FNO4 — CID 171021470

IUPAC1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(F)c1O
InChIInChI=1S/C8H6FNO4/c1-4(11)5-2-3-6(10(13)14)7(9)8(5)12/h2-3,12H,1H3
InChIKeyMZBYXURTVJRDDB-UHFFFAOYSA-N
MW199.14 g/mol
LogP1.64
Rot. Bonds2

About 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone

1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone (PubChem CID 171021470) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
PubChem CID171021470
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Name1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(F)c1O
InChIInChI=1S/C8H6FNO4/c1-4(11)5-2-3-6(10(13)14)7(9)8(5)12/h2-3,12H,1H3
InChIKeyMZBYXURTVJRDDB-UHFFFAOYSA-N
XLogP1.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(3-fluoro-2-hydroxy-4-methylphenyl)ethanone
CID 117276578
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid
CID 123783707
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
1-[3-amino-2-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996813
2-chloro-1-(2,3-difluoro-4-nitrophenyl)ethanone
CID 131580406

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone (CID 171021470) is 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone is CC(=O)c1ccc([N+](=O)[O-])c(F)c1O.
What is the InChIKey of 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone?
The InChIKey is MZBYXURTVJRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c1-4(11)5-2-3-6(10(13)14)7(9)8(5)12/h2-3,12H,1H3.
What are the key properties of 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone?
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone has a molecular weight of 199.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone is sourced from PubChem (CID 171021470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).