2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione

C15H7F3N2O5 — CID 21277347

IUPAC2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H7F3N2O5/c16-15(17,18)11-7-8(20(23)24)5-6-12(11)25-19-13(21)9-3-1-2-4-10(9)14(19)22/h1-7H
InChIKeyVLNRYAZMUCKCAI-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.20
Rot. Bonds3

About 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione

2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione (PubChem CID 21277347) has the molecular formula C15H7F3N2O5 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione
PubChem CID21277347
Molecular FormulaC15H7F3N2O5
Molecular Weight352.22 g/mol
Exact Mass352.03
IUPAC Name2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H7F3N2O5/c16-15(17,18)11-7-8(20(23)24)5-6-12(11)25-19-13(21)9-3-1-2-4-10(9)14(19)22/h1-7H
InChIKeyVLNRYAZMUCKCAI-UHFFFAOYSA-N
XLogP3.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione (CID 21277347) is 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
The InChIKey is VLNRYAZMUCKCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N2O5/c16-15(17,18)11-7-8(20(23)24)5-6-12(11)25-19-13(21)9-3-1-2-4-10(9)14(19)22/h1-7H.
What are the key properties of 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione?
2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione has a molecular weight of 352.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-2-(trifluoromethyl)phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 21277347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).