methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate

C10H8FNO6 — CID 134104150

IUPACmethyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1c(F)ccc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C10H8FNO6/c1-5(13)18-9-7(12(15)16)4-3-6(11)8(9)10(14)17-2/h3-4H,1-2H3
InChIKeyBZGKBIZVLSXFPY-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.45
Rot. Bonds3

About methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate

methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate (PubChem CID 134104150) has the molecular formula C10H8FNO6 and a molecular weight of 257.17 g/mol. Its IUPAC name is methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
PubChem CID134104150
Molecular FormulaC10H8FNO6
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Namemethyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1c(F)ccc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C10H8FNO6/c1-5(13)18-9-7(12(15)16)4-3-6(11)8(9)10(14)17-2/h3-4H,1-2H3
InChIKeyBZGKBIZVLSXFPY-UHFFFAOYSA-N
XLogP1.45
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate
CID 165149875
methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-chloro-6-nitrobenzoate
CID 165149983
methyl 2-(6-fluoro-2-methyl-3-nitrophenyl)-2-oxoacetate
CID 144932423
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
3-acetyloxy-2-methyl-4-nitrobenzoic acid
CID 151219884
(3-fluoro-2,6-dinitrophenyl) propanoate
CID 174727561
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-fluoro-6-formamido-3-nitrobenzoate
CID 168653336

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate?
The IUPAC name of methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate (CID 134104150) is methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate.
What is the SMILES notation for methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate?
The canonical SMILES for methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate is COC(=O)c1c(F)ccc([N+](=O)[O-])c1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate?
The InChIKey is BZGKBIZVLSXFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO6/c1-5(13)18-9-7(12(15)16)4-3-6(11)8(9)10(14)17-2/h3-4H,1-2H3.
What are the key properties of methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate?
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate has a molecular weight of 257.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate is sourced from PubChem (CID 134104150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).