2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione

C16H10F3NO3 — CID 25180650

IUPAC2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1O
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)12-5-3-9(4-6-12)10-1-2-11-8-14(21)20(23)15(22)13(11)7-10/h1-7,23H,8H2
InChIKeyMSODGEXJJSNTQN-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.29
Rot. Bonds1

About 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione

2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione (PubChem CID 25180650) has the molecular formula C16H10F3NO3 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
PubChem CID25180650
Molecular FormulaC16H10F3NO3
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1O
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)12-5-3-9(4-6-12)10-1-2-11-8-14(21)20(23)15(22)13(11)7-10/h1-7,23H,8H2
InChIKeyMSODGEXJJSNTQN-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione (CID 25180650) is 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C(=O)N1O.
What is the InChIKey of 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
The InChIKey is MSODGEXJJSNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3/c17-16(18,19)12-5-3-9(4-6-12)10-1-2-11-8-14(21)20(23)15(22)13(11)7-10/h1-7,23H,8H2.
What are the key properties of 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione?
2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione has a molecular weight of 321.25 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[4-(trifluoromethyl)phenyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 25180650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).