2,2-difluoro-4H-pentalene-1,3-dione

C8H4F2O2 — CID 59601118

IUPAC2,2-difluoro-4H-pentalene-1,3-dione
SMILESO=C1C2=C(CC=C2)C(=O)C1(F)F
InChIInChI=1S/C8H4F2O2/c9-8(10)6(11)4-2-1-3-5(4)7(8)12/h1-2H,3H2
InChIKeyWCYGQDNXPWGCDE-UHFFFAOYSA-N
MW170.11 g/mol
LogP1.03
Rot. Bonds

About 2,2-difluoro-4H-pentalene-1,3-dione

2,2-difluoro-4H-pentalene-1,3-dione (PubChem CID 59601118) has the molecular formula C8H4F2O2 and a molecular weight of 170.11 g/mol. Its IUPAC name is 2,2-difluoro-4H-pentalene-1,3-dione.

Molecular Properties

Compound Name2,2-difluoro-4H-pentalene-1,3-dione
PubChem CID59601118
Molecular FormulaC8H4F2O2
Molecular Weight170.11 g/mol
Exact Mass170.02
IUPAC Name2,2-difluoro-4H-pentalene-1,3-dione
SMILESO=C1C2=C(CC=C2)C(=O)C1(F)F
InChIInChI=1S/C8H4F2O2/c9-8(10)6(11)4-2-1-3-5(4)7(8)12/h1-2H,3H2
InChIKeyWCYGQDNXPWGCDE-UHFFFAOYSA-N
XLogP1.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.11
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4H-pentalene-1,3-dione?
The IUPAC name of 2,2-difluoro-4H-pentalene-1,3-dione (CID 59601118) is 2,2-difluoro-4H-pentalene-1,3-dione.
What is the SMILES notation for 2,2-difluoro-4H-pentalene-1,3-dione?
The canonical SMILES for 2,2-difluoro-4H-pentalene-1,3-dione is O=C1C2=C(CC=C2)C(=O)C1(F)F.
What is the InChIKey of 2,2-difluoro-4H-pentalene-1,3-dione?
The InChIKey is WCYGQDNXPWGCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2O2/c9-8(10)6(11)4-2-1-3-5(4)7(8)12/h1-2H,3H2.
What are the key properties of 2,2-difluoro-4H-pentalene-1,3-dione?
2,2-difluoro-4H-pentalene-1,3-dione has a molecular weight of 170.11 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4H-pentalene-1,3-dione is sourced from PubChem (CID 59601118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).