5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C8H7FO2 — CID 134894308

IUPAC5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(F)=CC1=O
InChIInChI=1S/C8H7FO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3
InChIKeyIBLSFRUCXBNRIL-UHFFFAOYSA-N
MW154.14 g/mol
LogP1.33
Rot. Bonds

About 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 134894308) has the molecular formula C8H7FO2 and a molecular weight of 154.14 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID134894308
Molecular FormulaC8H7FO2
Molecular Weight154.14 g/mol
Exact Mass154.04
IUPAC Name5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(F)=CC1=O
InChIInChI=1S/C8H7FO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3
InChIKeyIBLSFRUCXBNRIL-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.14
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 134894308) is 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(F)=CC1=O.
What is the InChIKey of 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IBLSFRUCXBNRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2/c1-4-5(2)8(11)6(9)3-7(4)10/h3H,1-2H3.
What are the key properties of 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 154.14 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134894308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).