4,4-difluoroisoquinoline-1,3-dione

C9H5F2NO2 — CID 71758215

IUPAC4,4-difluoroisoquinoline-1,3-dione
SMILESO=C1NC(=O)C(F)(F)c2ccccc21
InChIInChI=1S/C9H5F2NO2/c10-9(11)6-4-2-1-3-5(6)7(13)12-8(9)14/h1-4H,(H,12,13,14)
InChIKeyCNHMPGXYLZDVCT-UHFFFAOYSA-N
MW197.14 g/mol
LogP1.05
Rot. Bonds

About 4,4-difluoroisoquinoline-1,3-dione

4,4-difluoroisoquinoline-1,3-dione (PubChem CID 71758215) has the molecular formula C9H5F2NO2 and a molecular weight of 197.14 g/mol. Its IUPAC name is 4,4-difluoroisoquinoline-1,3-dione.

Molecular Properties

Compound Name4,4-difluoroisoquinoline-1,3-dione
PubChem CID71758215
Molecular FormulaC9H5F2NO2
Molecular Weight197.14 g/mol
Exact Mass197.03
IUPAC Name4,4-difluoroisoquinoline-1,3-dione
SMILESO=C1NC(=O)C(F)(F)c2ccccc21
InChIInChI=1S/C9H5F2NO2/c10-9(11)6-4-2-1-3-5(6)7(13)12-8(9)14/h1-4H,(H,12,13,14)
InChIKeyCNHMPGXYLZDVCT-UHFFFAOYSA-N
XLogP1.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoroisoquinoline-1,3-dione?
The IUPAC name of 4,4-difluoroisoquinoline-1,3-dione (CID 71758215) is 4,4-difluoroisoquinoline-1,3-dione.
What is the SMILES notation for 4,4-difluoroisoquinoline-1,3-dione?
The canonical SMILES for 4,4-difluoroisoquinoline-1,3-dione is O=C1NC(=O)C(F)(F)c2ccccc21.
What is the InChIKey of 4,4-difluoroisoquinoline-1,3-dione?
The InChIKey is CNHMPGXYLZDVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2/c10-9(11)6-4-2-1-3-5(6)7(13)12-8(9)14/h1-4H,(H,12,13,14).
What are the key properties of 4,4-difluoroisoquinoline-1,3-dione?
4,4-difluoroisoquinoline-1,3-dione has a molecular weight of 197.14 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoroisoquinoline-1,3-dione is sourced from PubChem (CID 71758215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).