[1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate

C15H14F3N3O6 — CID 162407158

IUPAC[1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
SMILESN#CCCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-]
InChIInChI=1S/C15H14F3N3O6/c16-15(17,18)14(12-6-2-1-5-11(12)13(22)20(14)23)26-9-7-10(4-3-8-19)27-21(24)25/h1-2,5-6,10,23H,3-4,7,9H2
InChIKeyUKJNOONFWWFXMW-UHFFFAOYSA-N
MW389.29 g/mol
LogP2.53
Rot. Bonds8

About [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate

[1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate (PubChem CID 162407158) has the molecular formula C15H14F3N3O6 and a molecular weight of 389.29 g/mol. Its IUPAC name is [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate.

Molecular Properties

Compound Name[1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
PubChem CID162407158
Molecular FormulaC15H14F3N3O6
Molecular Weight389.29 g/mol
Exact Mass389.08
IUPAC Name[1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
SMILESN#CCCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-]
InChIInChI=1S/C15H14F3N3O6/c16-15(17,18)14(12-6-2-1-5-11(12)13(22)20(14)23)26-9-7-10(4-3-8-19)27-21(24)25/h1-2,5-6,10,23H,3-4,7,9H2
InChIKeyUKJNOONFWWFXMW-UHFFFAOYSA-N
XLogP2.53
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
The IUPAC name of [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate (CID 162407158) is [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate.
What is the SMILES notation for [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
The canonical SMILES for [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate is N#CCCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-].
What is the InChIKey of [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
The InChIKey is UKJNOONFWWFXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O6/c16-15(17,18)14(12-6-2-1-5-11(12)13(22)20(14)23)26-9-7-10(4-3-8-19)27-21(24)25/h1-2,5-6,10,23H,3-4,7,9H2.
What are the key properties of [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
[1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate has a molecular weight of 389.29 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate is sourced from PubChem (CID 162407158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).