2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid

C10H8FNO6 — CID 123783707

IUPAC2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)c1c([N+](=O)[O-])ccc(O)c1F
InChIInChI=1S/C10H8FNO6/c1-4(13)7(10(15)16)8-5(12(17)18)2-3-6(14)9(8)11/h2-3,7,14H,1H3,(H,15,16)
InChIKeyXGYIZMOKNFQYJF-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.20
Rot. Bonds4

About 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid

2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid (PubChem CID 123783707) has the molecular formula C10H8FNO6 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid
PubChem CID123783707
Molecular FormulaC10H8FNO6
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Name2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)c1c([N+](=O)[O-])ccc(O)c1F
InChIInChI=1S/C10H8FNO6/c1-4(13)7(10(15)16)8-5(12(17)18)2-3-6(14)9(8)11/h2-3,7,14H,1H3,(H,15,16)
InChIKeyXGYIZMOKNFQYJF-UHFFFAOYSA-N
XLogP1.20
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
CID 124518473
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352
2-(2-chloro-3-fluoro-4-nitrophenyl)propanedioic acid
CID 70181544
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
2-aminopropanoic acid;3-nitrobenzene-1,2-diol
CID 174413522
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
CID 66511932
2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid
CID 119002692
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid?
The IUPAC name of 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid (CID 123783707) is 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid?
The canonical SMILES for 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid is CC(=O)C(C(=O)O)c1c([N+](=O)[O-])ccc(O)c1F.
What is the InChIKey of 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid?
The InChIKey is XGYIZMOKNFQYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO6/c1-4(13)7(10(15)16)8-5(12(17)18)2-3-6(14)9(8)11/h2-3,7,14H,1H3,(H,15,16).
What are the key properties of 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid?
2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid has a molecular weight of 257.17 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-hydroxy-6-nitrophenyl)-3-oxobutanoic acid is sourced from PubChem (CID 123783707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).