7-chloro-4,4-difluoroisoquinoline-1,3-dione

C9H4ClF2NO2 — CID 102292738

IUPAC7-chloro-4,4-difluoroisoquinoline-1,3-dione
SMILESO=C1NC(=O)C(F)(F)c2ccc(Cl)cc21
InChIInChI=1S/C9H4ClF2NO2/c10-4-1-2-6-5(3-4)7(14)13-8(15)9(6,11)12/h1-3H,(H,13,14,15)
InChIKeyZCIYSRNFJKEFIQ-UHFFFAOYSA-N
MW231.59 g/mol
LogP1.70
Rot. Bonds

About 7-chloro-4,4-difluoroisoquinoline-1,3-dione

7-chloro-4,4-difluoroisoquinoline-1,3-dione (PubChem CID 102292738) has the molecular formula C9H4ClF2NO2 and a molecular weight of 231.59 g/mol. Its IUPAC name is 7-chloro-4,4-difluoroisoquinoline-1,3-dione.

Molecular Properties

Compound Name7-chloro-4,4-difluoroisoquinoline-1,3-dione
PubChem CID102292738
Molecular FormulaC9H4ClF2NO2
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Name7-chloro-4,4-difluoroisoquinoline-1,3-dione
SMILESO=C1NC(=O)C(F)(F)c2ccc(Cl)cc21
InChIInChI=1S/C9H4ClF2NO2/c10-4-1-2-6-5(3-4)7(14)13-8(15)9(6,11)12/h1-3H,(H,13,14,15)
InChIKeyZCIYSRNFJKEFIQ-UHFFFAOYSA-N
XLogP1.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.70
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 7-chloro-4,4-difluoroisoquinoline-1,3-dione?
The IUPAC name of 7-chloro-4,4-difluoroisoquinoline-1,3-dione (CID 102292738) is 7-chloro-4,4-difluoroisoquinoline-1,3-dione.
What is the SMILES notation for 7-chloro-4,4-difluoroisoquinoline-1,3-dione?
The canonical SMILES for 7-chloro-4,4-difluoroisoquinoline-1,3-dione is O=C1NC(=O)C(F)(F)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-4,4-difluoroisoquinoline-1,3-dione?
The InChIKey is ZCIYSRNFJKEFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF2NO2/c10-4-1-2-6-5(3-4)7(14)13-8(15)9(6,11)12/h1-3H,(H,13,14,15).
What are the key properties of 7-chloro-4,4-difluoroisoquinoline-1,3-dione?
7-chloro-4,4-difluoroisoquinoline-1,3-dione has a molecular weight of 231.59 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,4-difluoroisoquinoline-1,3-dione is sourced from PubChem (CID 102292738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).