3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

C23H14F3N3O4 — CID 2308368

IUPAC3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H14F3N3O4/c24-23(25,26)19-10-3-4-11-20(19)28-21(30)17-9-2-1-8-16(17)18(22(28)31)13-27-14-6-5-7-15(12-14)29(32)33/h1-13,31H/b27-13+
InChIKeyWSGJAMKVWGRDFO-UVHMKAGCSA-N
MW453.38 g/mol
LogP5.37
Rot. Bonds4

About 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 2308368) has the molecular formula C23H14F3N3O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID2308368
Molecular FormulaC23H14F3N3O4
Molecular Weight453.38 g/mol
Exact Mass453.09
IUPAC Name3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H14F3N3O4/c24-23(25,26)19-10-3-4-11-20(19)28-21(30)17-9-2-1-8-16(17)18(22(28)31)13-27-14-6-5-7-15(12-14)29(32)33/h1-13,31H/b27-13+
InChIKeyWSGJAMKVWGRDFO-UVHMKAGCSA-N
XLogP5.37
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 2308368) is 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc([N+](=O)[O-])c2)c(O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is WSGJAMKVWGRDFO-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H14F3N3O4/c24-23(25,26)19-10-3-4-11-20(19)28-21(30)17-9-2-1-8-16(17)18(22(28)31)13-27-14-6-5-7-15(12-14)29(32)33/h1-13,31H/b27-13+.
What are the key properties of 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one?
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 453.38 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 2308368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).