(2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C17H11FN2O6 — CID 7796962

IUPAC(2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCc1ccccc1F
InChIInChI=1S/C17H11FN2O6/c18-14-4-2-1-3-10(14)9-26-15(21)8-19-16(22)12-6-5-11(20(24)25)7-13(12)17(19)23/h1-7H,8-9H2
InChIKeyVHDNBIRSXDNYTR-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.07
Rot. Bonds5

About (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

(2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7796962) has the molecular formula C17H11FN2O6 and a molecular weight of 358.28 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID7796962
Molecular FormulaC17H11FN2O6
Molecular Weight358.28 g/mol
Exact Mass358.06
IUPAC Name(2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCc1ccccc1F
InChIInChI=1S/C17H11FN2O6/c18-14-4-2-1-3-10(14)9-26-15(21)8-19-16(22)12-6-5-11(20(24)25)7-13(12)17(19)23/h1-7H,8-9H2
InChIKeyVHDNBIRSXDNYTR-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoate
CID 12005403
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502104
(4-Nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
CID 15945640
2-(1,3-Dioxoisoindolin-2-yl)ethyl 4-chloro-3-nitro-benzoate
CID 2622166
1H-Isoindole-1,3(2H)-dione, 2-[[(4-nitrobenzoyl)oxy]methyl]-
CID 895867
[2-(2-Methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 3568979
(5-Nitro-1,3-dioxoisoindol-2-yl)methyl benzoate
CID 44384835
Phthalyl-allysine-4-nitrobenzyl ester
CID 129375
(S)-Ethyl 2-(1,3-dioxoisoindolin-2-yl)-3-(4-nitrophenyl)propanoate
CID 21116223
2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione
CID 135068869
5-nitro-2-[(4-oxo-4H-3,1-benzoxazin-2-yl)methyl]-1H-isoindole-1,3(2H)-dione
CID 1271239
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-(dimethylamino)benzoate
CID 2681824

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 7796962) is (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is VHDNBIRSXDNYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O6/c18-14-4-2-1-3-10(14)9-26-15(21)8-19-16(22)12-6-5-11(20(24)25)7-13(12)17(19)23/h1-7H,8-9H2.
What are the key properties of (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
(2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 358.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7796962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).