methyl 2-fluoro-5-(2-oxoethyl)benzoate

C10H9FO3 — CID 57443298

IUPACmethyl 2-fluoro-5-(2-oxoethyl)benzoate
SMILESCOC(=O)c1cc(CC=O)ccc1F
InChIInChI=1S/C10H9FO3/c1-14-10(13)8-6-7(4-5-12)2-3-9(8)11/h2-3,5-6H,4H2,1H3
InChIKeyXVMRTAJYFLOFOG-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.35
Rot. Bonds3

About methyl 2-fluoro-5-(2-oxoethyl)benzoate

methyl 2-fluoro-5-(2-oxoethyl)benzoate (PubChem CID 57443298) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-oxoethyl)benzoate
PubChem CID57443298
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Namemethyl 2-fluoro-5-(2-oxoethyl)benzoate
SMILESCOC(=O)c1cc(CC=O)ccc1F
InChIInChI=1S/C10H9FO3/c1-14-10(13)8-6-7(4-5-12)2-3-9(8)11/h2-3,5-6H,4H2,1H3
InChIKeyXVMRTAJYFLOFOG-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
CID 142811303
methyl 2-fluoro-5-iodobenzoate
CID 24820379
2-(4-fluoro-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 175964805
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 2-bromo-5-(3-oxopropyl)benzoate
CID 134648506
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate
CID 129322866
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
CID 79286322

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(2-oxoethyl)benzoate?
The IUPAC name of methyl 2-fluoro-5-(2-oxoethyl)benzoate (CID 57443298) is methyl 2-fluoro-5-(2-oxoethyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-oxoethyl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(2-oxoethyl)benzoate is COC(=O)c1cc(CC=O)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(2-oxoethyl)benzoate?
The InChIKey is XVMRTAJYFLOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-14-10(13)8-6-7(4-5-12)2-3-9(8)11/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 2-fluoro-5-(2-oxoethyl)benzoate?
methyl 2-fluoro-5-(2-oxoethyl)benzoate has a molecular weight of 196.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-oxoethyl)benzoate is sourced from PubChem (CID 57443298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).