2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C15H13F3N2O4 — CID 91366161

IUPAC2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)CCCC3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)11-7-8(5-6-12(11)20(23)24)19-13(21)9-3-1-2-4-10(9)14(19)22/h5-7,21-22H,1-4H2
InChIKeyKOEWLUYVNYTYQJ-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.69
Rot. Bonds2

About 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91366161) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91366161
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)CCCC3)cc1C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c16-15(17,18)11-7-8(5-6-12(11)20(23)24)19-13(21)9-3-1-2-4-10(9)14(19)22/h5-7,21-22H,1-4H2
InChIKeyKOEWLUYVNYTYQJ-UHFFFAOYSA-N
XLogP3.69
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.69
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-(3-Fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91423675
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
2-(2-Fluoro-5-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54264648
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 90701527
2-(4-Fluoro-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90758429
2-(3,4-Difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90762354

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91366161) is 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)CCCC3)cc1C(F)(F)F.
What is the InChIKey of 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is KOEWLUYVNYTYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c16-15(17,18)11-7-8(5-6-12(11)20(23)24)19-13(21)9-3-1-2-4-10(9)14(19)22/h5-7,21-22H,1-4H2.
What are the key properties of 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 342.27 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91366161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).