[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate

C16H13FN2O6 — CID 56506307

IUPAC[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate
SMILESNC(=O)COc1cccc(COC(=O)c2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C16H13FN2O6/c17-13-7-11(4-5-14(13)19(22)23)16(21)25-8-10-2-1-3-12(6-10)24-9-15(18)20/h1-7H,8-9H2,(H2,18,20)
InChIKeyNXHSNASHEOKFPI-UHFFFAOYSA-N
MW348.29 g/mol
LogP1.96
Rot. Bonds7

About [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate

[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate (PubChem CID 56506307) has the molecular formula C16H13FN2O6 and a molecular weight of 348.29 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate
PubChem CID56506307
Molecular FormulaC16H13FN2O6
Molecular Weight348.29 g/mol
Exact Mass348.08
IUPAC Name[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate
SMILESNC(=O)COc1cccc(COC(=O)c2ccc([N+](=O)[O-])c(F)c2)c1
InChIInChI=1S/C16H13FN2O6/c17-13-7-11(4-5-14(13)19(22)23)16(21)25-8-10-2-1-3-12(6-10)24-9-15(18)20/h1-7H,8-9H2,(H2,18,20)
InChIKeyNXHSNASHEOKFPI-UHFFFAOYSA-N
XLogP1.96
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305
benzyl 2-(3-fluoro-4-nitrophenoxy)acetate
CID 118213600
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
3-fluoro-4-nitrobenzamide
CID 11423967
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
3-fluoro-4-nitrobenzamide;urea
CID 162262537
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055
[3-(2-amino-2-oxoethoxy)phenyl]methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 86863260
(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 87019980
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate?
The IUPAC name of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate (CID 56506307) is [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate.
What is the SMILES notation for [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate?
The canonical SMILES for [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate is NC(=O)COc1cccc(COC(=O)c2ccc([N+](=O)[O-])c(F)c2)c1.
What is the InChIKey of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate?
The InChIKey is NXHSNASHEOKFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O6/c17-13-7-11(4-5-14(13)19(22)23)16(21)25-8-10-2-1-3-12(6-10)24-9-15(18)20/h1-7H,8-9H2,(H2,18,20).
What are the key properties of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate?
[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate has a molecular weight of 348.29 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate is sourced from PubChem (CID 56506307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).