4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate

C13H13F3N2O6 — CID 162407157

IUPAC4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate
SMILESCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-]
InChIInChI=1S/C13H13F3N2O6/c1-8(24-18(21)22)6-7-23-12(13(14,15)16)10-5-3-2-4-9(10)11(19)17(12)20/h2-5,8,20H,6-7H2,1H3
InChIKeyGHTNVYYYVUFTND-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.25
Rot. Bonds6

About 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate

4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate (PubChem CID 162407157) has the molecular formula C13H13F3N2O6 and a molecular weight of 350.25 g/mol. Its IUPAC name is 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate.

Molecular Properties

Compound Name4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate
PubChem CID162407157
Molecular FormulaC13H13F3N2O6
Molecular Weight350.25 g/mol
Exact Mass350.07
IUPAC Name4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate
SMILESCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-]
InChIInChI=1S/C13H13F3N2O6/c1-8(24-18(21)22)6-7-23-12(13(14,15)16)10-5-3-2-4-9(10)11(19)17(12)20/h2-5,8,20H,6-7H2,1H3
InChIKeyGHTNVYYYVUFTND-UHFFFAOYSA-N
XLogP2.25
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

Ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate
CID 42646402
3-Butoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 101873719
2-Hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one
CID 102133373
(3R)-2-hydroxy-3-methoxy-3-(trifluoromethyl)isoindol-1-one
CID 134863821
3-Hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 162404974
5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate
CID 162404975
Methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate
CID 162404977
6-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile
CID 162405635
2-Hydroxy-3-(3-oxohexoxy)-3-(trifluoromethyl)isoindol-1-one
CID 162407154
[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate
CID 162407155
[1-Cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
CID 162407158
[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-nitrooxypentyl] acetate
CID 162407159

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate?
The IUPAC name of 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate (CID 162407157) is 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate.
What is the SMILES notation for 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate?
The canonical SMILES for 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate is CC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-].
What is the InChIKey of 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate?
The InChIKey is GHTNVYYYVUFTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O6/c1-8(24-18(21)22)6-7-23-12(13(14,15)16)10-5-3-2-4-9(10)11(19)17(12)20/h2-5,8,20H,6-7H2,1H3.
What are the key properties of 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate?
4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate has a molecular weight of 350.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate is sourced from PubChem (CID 162407157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).