2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione

C18H13FN2O5 — CID 135068869

IUPAC2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1O[C@@H]1[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN2O5/c19-15(10-5-7-11(8-6-10)21(24)25)16-14(26-16)9-20-17(22)12-3-1-2-4-13(12)18(20)23/h1-8,14-16H,9H2/t14-,15+,16+/m1/s1
InChIKeyVFPFLEVTTFLOGJ-PMPSAXMXSA-N
MW356.31 g/mol
LogP2.67
Rot. Bonds5

About 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione

2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione (PubChem CID 135068869) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione
PubChem CID135068869
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Name2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1O[C@@H]1[C@@H](F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN2O5/c19-15(10-5-7-11(8-6-10)21(24)25)16-14(26-16)9-20-17(22)12-3-1-2-4-13(12)18(20)23/h1-8,14-16H,9H2/t14-,15+,16+/m1/s1
InChIKeyVFPFLEVTTFLOGJ-PMPSAXMXSA-N
XLogP2.67
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(4-Nitrobenzyl)isoindole-1,3-dione
CID 270867
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
CID 9112714
2-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 2825592
3-(1,3-Dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoic acid
CID 50877798
2-(1-Morpholino-3-(4-nitrophenyl)-1-oxopropan-2-yl)isoindoline-1,3-dione
CID 2833968
(S)-Ethyl 2-(1,3-dioxoisoindolin-2-yl)-3-(4-nitrophenyl)propanoate
CID 21116223
2-[(2S,3R,4S)-2,4-difluoro-3-hydroxy-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
CID 134850332
2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
CID 134850333
2-[(2R,3R,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
CID 139041380
5-Nitro-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2867461
Ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 86569
2-(4-fluorophenyl)-2-oxoethyl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1323143

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione (CID 135068869) is 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H]1O[C@@H]1[C@@H](F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is VFPFLEVTTFLOGJ-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H13FN2O5/c19-15(10-5-7-11(8-6-10)21(24)25)16-14(26-16)9-20-17(22)12-3-1-2-4-13(12)18(20)23/h1-8,14-16H,9H2/t14-,15+,16+/m1/s1.
What are the key properties of 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione?
2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 356.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 135068869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).