6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

C19H9F3N2O4 — CID 1025997

IUPAC6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H9F3N2O4/c20-19(21,22)10-3-1-4-11(9-10)23-17(25)13-6-2-5-12-15(24(27)28)8-7-14(16(12)13)18(23)26/h1-9H
InChIKeyXRGCUUBPEHJSEW-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.57
Rot. Bonds2

About 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 1025997) has the molecular formula C19H9F3N2O4 and a molecular weight of 386.29 g/mol. Its IUPAC name is 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID1025997
Molecular FormulaC19H9F3N2O4
Molecular Weight386.29 g/mol
Exact Mass386.05
IUPAC Name6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H9F3N2O4/c20-19(21,22)10-3-1-4-11(9-10)23-17(25)13-6-2-5-12-15(24(27)28)8-7-14(16(12)13)18(23)26/h1-9H
InChIKeyXRGCUUBPEHJSEW-UHFFFAOYSA-N
XLogP4.57
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 1025997) is 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is XRGCUUBPEHJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N2O4/c20-19(21,22)10-3-1-4-11(9-10)23-17(25)13-6-2-5-12-15(24(27)28)8-7-14(16(12)13)18(23)26/h1-9H.
What are the key properties of 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 386.29 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1025997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).