2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

C17H11FN2O6 — CID 8520452

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1F
InChIInChI=1S/C17H11FN2O6/c1-26-15-5-2-9(6-13(15)18)14(21)8-19-16(22)11-4-3-10(20(24)25)7-12(11)17(19)23/h2-7H,8H2,1H3
InChIKeyLWOOVGIZUZBTAD-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.22
Rot. Bonds5

About 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 8520452) has the molecular formula C17H11FN2O6 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID8520452
Molecular FormulaC17H11FN2O6
Molecular Weight358.28 g/mol
Exact Mass358.06
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1F
InChIInChI=1S/C17H11FN2O6/c1-26-15-5-2-9(6-13(15)18)14(21)8-19-16(22)11-4-3-10(20(24)25)7-12(11)17(19)23/h2-7H,8H2,1H3
InChIKeyLWOOVGIZUZBTAD-UHFFFAOYSA-N
XLogP2.22
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.22
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
1-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7549299
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
methyl 1-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667475
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 8520452) is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is COc1ccc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is LWOOVGIZUZBTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O6/c1-26-15-5-2-9(6-13(15)18)14(21)8-19-16(22)11-4-3-10(20(24)25)7-12(11)17(19)23/h2-7H,8H2,1H3.
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 358.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 8520452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).