2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione

C18H11FN4O5 — CID 46511187

IUPAC2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc(-c2noc(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)n2)cc1F
InChIInChI=1S/C18H11FN4O5/c1-9-5-6-10(7-12(9)19)16-20-14(28-21-16)8-22-17(24)11-3-2-4-13(23(26)27)15(11)18(22)25/h2-7H,8H2,1H3
InChIKeyBSVDMQXHVKWSLF-UHFFFAOYSA-N
MW382.31 g/mol
LogP2.89
Rot. Bonds4

About 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione

2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione (PubChem CID 46511187) has the molecular formula C18H11FN4O5 and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
PubChem CID46511187
Molecular FormulaC18H11FN4O5
Molecular Weight382.31 g/mol
Exact Mass382.07
IUPAC Name2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc(-c2noc(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)n2)cc1F
InChIInChI=1S/C18H11FN4O5/c1-9-5-6-10(7-12(9)19)16-20-14(28-21-16)8-22-17(24)11-3-2-4-13(23(26)27)15(11)18(22)25/h2-7H,8H2,1H3
InChIKeyBSVDMQXHVKWSLF-UHFFFAOYSA-N
XLogP2.89
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
CID 30556121
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
CID 60546608
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 55512217
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione
CID 3399123
2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
CID 2460910
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
CID 178053147

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione (CID 46511187) is 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione is Cc1ccc(-c2noc(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)n2)cc1F.
What is the InChIKey of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is BSVDMQXHVKWSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O5/c1-9-5-6-10(7-12(9)19)16-20-14(28-21-16)8-22-17(24)11-3-2-4-13(23(26)27)15(11)18(22)25/h2-7H,8H2,1H3.
What are the key properties of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione?
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 382.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 46511187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).