[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate

C16H17F3N2O8 — CID 162407159

IUPAC[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate
SMILESCC(=O)OCCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-]
InChIInChI=1S/C16H17F3N2O8/c1-10(22)27-8-6-11(29-21(25)26)7-9-28-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,11,24H,6-9H2,1H3
InChIKeyGZJHFPFGDWXODH-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.18
Rot. Bonds9

About [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate

[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate (PubChem CID 162407159) has the molecular formula C16H17F3N2O8 and a molecular weight of 422.31 g/mol. Its IUPAC name is [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate.

Molecular Properties

Compound Name[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate
PubChem CID162407159
Molecular FormulaC16H17F3N2O8
Molecular Weight422.31 g/mol
Exact Mass422.09
IUPAC Name[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate
SMILESCC(=O)OCCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-]
InChIInChI=1S/C16H17F3N2O8/c1-10(22)27-8-6-11(29-21(25)26)7-9-28-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,11,24H,6-9H2,1H3
InChIKeyGZJHFPFGDWXODH-UHFFFAOYSA-N
XLogP2.18
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate?
The IUPAC name of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate (CID 162407159) is [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate.
What is the SMILES notation for [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate?
The canonical SMILES for [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate is CC(=O)OCCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-].
What is the InChIKey of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate?
The InChIKey is GZJHFPFGDWXODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O8/c1-10(22)27-8-6-11(29-21(25)26)7-9-28-15(16(17,18)19)13-5-3-2-4-12(13)14(23)20(15)24/h2-5,11,24H,6-9H2,1H3.
What are the key properties of [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate?
[5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate has a molecular weight of 422.31 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate is sourced from PubChem (CID 162407159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).