1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one

C10H10FNO4 — CID 174749401

IUPAC1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one
SMILESCCC(=O)Cc1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C10H10FNO4/c1-2-8(13)4-6-3-7(12(15)16)5-9(11)10(6)14/h3,5,14H,2,4H2,1H3
InChIKeyXVGFHHGFJBANBW-UHFFFAOYSA-N
MW227.19 g/mol
LogP1.96
Rot. Bonds4

About 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one

1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one (PubChem CID 174749401) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one
PubChem CID174749401
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one
SMILESCCC(=O)Cc1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C10H10FNO4/c1-2-8(13)4-6-3-7(12(15)16)5-9(11)10(6)14/h3,5,14H,2,4H2,1H3
InChIKeyXVGFHHGFJBANBW-UHFFFAOYSA-N
XLogP1.96
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.96
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

2-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoic acid
CID 117361826
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
2-fluoro-6-iodo-4-nitrophenol
CID 104506154
1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione
CID 152935062
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
1-(2-bromo-4,6-dinitrophenyl)butan-2-one
CID 130406359
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
2,6-dibutyl-4-nitrophenol
CID 54366619
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one?
The IUPAC name of 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one (CID 174749401) is 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one.
What is the SMILES notation for 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one?
The canonical SMILES for 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one is CCC(=O)Cc1cc([N+](=O)[O-])cc(F)c1O.
What is the InChIKey of 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one?
The InChIKey is XVGFHHGFJBANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-2-8(13)4-6-3-7(12(15)16)5-9(11)10(6)14/h3,5,14H,2,4H2,1H3.
What are the key properties of 1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one?
1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one has a molecular weight of 227.19 g/mol, XLogP of 1.96, 4 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-5-nitrophenyl)butan-2-one is sourced from PubChem (CID 174749401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).