methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate

C9H7BrFNO3 — CID 107602508

IUPACmethyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C9H7BrFNO3/c1-15-9(14)8(13)12-7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H,12,13)
InChIKeyKYQCSTRHYFBHHZ-UHFFFAOYSA-N
MW276.06 g/mol
LogP1.70
Rot. Bonds1

About methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate

methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate (PubChem CID 107602508) has the molecular formula C9H7BrFNO3 and a molecular weight of 276.06 g/mol. Its IUPAC name is methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate
PubChem CID107602508
Molecular FormulaC9H7BrFNO3
Molecular Weight276.06 g/mol
Exact Mass274.96
IUPAC Namemethyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1c(F)cccc1Br
InChIInChI=1S/C9H7BrFNO3/c1-15-9(14)8(13)12-7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H,12,13)
InChIKeyKYQCSTRHYFBHHZ-UHFFFAOYSA-N
XLogP1.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
N-(2-bromo-6-fluorophenyl)-2-ethoxyacetamide
CID 71859325
N-(2-bromo-6-fluorophenyl)-2,3-difluorobenzamide
CID 103741269
N-(2,6-difluorophenyl)-N'-methoxyoxamide
CID 99636399
N-(2-bromo-6-fluorophenyl)-4-fluorobenzamide
CID 103741284
N-(2-amino-2-sulfanylideneethyl)-N'-(2-bromo-6-fluorophenyl)oxamide
CID 107600457
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
3-amino-N-(2-bromo-6-fluorophenyl)-2,2,3-trimethylbutanamide
CID 107599820
methyl 2-oxo-2-(2,4,6-trifluoroanilino)acetate
CID 112617383
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 107601893
2-amino-N-(2-bromo-6-fluorophenyl)butanamide
CID 107599827
3-amino-N-(2-bromo-6-fluorophenyl)-3-methylbutanamide
CID 107599929

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate (CID 107602508) is methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate is COC(=O)C(=O)Nc1c(F)cccc1Br.
What is the InChIKey of methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate?
The InChIKey is KYQCSTRHYFBHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO3/c1-15-9(14)8(13)12-7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H,12,13).
What are the key properties of methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate?
methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate has a molecular weight of 276.06 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 107602508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).