2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid

C9H6FNO5 — CID 165489026

IUPAC2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
SMILESCc1cc(F)c(C(=O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6FNO5/c1-4-2-6(10)5(8(12)9(13)14)3-7(4)11(15)16/h2-3H,1H3,(H,13,14)
InChIKeyQLAXQPYUVGYLKI-UHFFFAOYSA-N
MW227.15 g/mol
LogP1.31
Rot. Bonds3

About 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid

2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid (PubChem CID 165489026) has the molecular formula C9H6FNO5 and a molecular weight of 227.15 g/mol. Its IUPAC name is 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
PubChem CID165489026
Molecular FormulaC9H6FNO5
Molecular Weight227.15 g/mol
Exact Mass227.02
IUPAC Name2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid
SMILESCc1cc(F)c(C(=O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6FNO5/c1-4-2-6(10)5(8(12)9(13)14)3-7(4)11(15)16/h2-3H,1H3,(H,13,14)
InChIKeyQLAXQPYUVGYLKI-UHFFFAOYSA-N
XLogP1.31
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
2-fluoro-5-methyl-4-nitrobenzamide
CID 130894297
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
CID 107793349
5-methyl-2,4-dinitrobenzoate
CID 3671899
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
sodium 2-fluoro-4-methyl-5-nitrobenzenesulfinate
CID 165455247
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid (CID 165489026) is 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid is Cc1cc(F)c(C(=O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid?
The InChIKey is QLAXQPYUVGYLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO5/c1-4-2-6(10)5(8(12)9(13)14)3-7(4)11(15)16/h2-3H,1H3,(H,13,14).
What are the key properties of 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid?
2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid has a molecular weight of 227.15 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methyl-5-nitrophenyl)-2-oxoacetic acid is sourced from PubChem (CID 165489026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).