6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione

C7H7FN2O2 — CID 12552269

IUPAC6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione
SMILESCC1=CC2(F)C(=O)NC(=O)NC12
InChIInChI=1S/C7H7FN2O2/c1-3-2-7(8)4(3)9-6(12)10-5(7)11/h2,4H,1H3,(H2,9,10,11,12)
InChIKeyJDMOXYBAFDKHQY-UHFFFAOYSA-N
MW170.14 g/mol
LogP-0.14
Rot. Bonds

About 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione

6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione (PubChem CID 12552269) has the molecular formula C7H7FN2O2 and a molecular weight of 170.14 g/mol. Its IUPAC name is 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione.

Molecular Properties

Compound Name6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione
PubChem CID12552269
Molecular FormulaC7H7FN2O2
Molecular Weight170.14 g/mol
Exact Mass170.05
IUPAC Name6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione
SMILESCC1=CC2(F)C(=O)NC(=O)NC12
InChIInChI=1S/C7H7FN2O2/c1-3-2-7(8)4(3)9-6(12)10-5(7)11/h2,4H,1H3,(H2,9,10,11,12)
InChIKeyJDMOXYBAFDKHQY-UHFFFAOYSA-N
XLogP-0.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione?
The IUPAC name of 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione (CID 12552269) is 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione.
What is the SMILES notation for 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione?
The canonical SMILES for 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione is CC1=CC2(F)C(=O)NC(=O)NC12.
What is the InChIKey of 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione?
The InChIKey is JDMOXYBAFDKHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O2/c1-3-2-7(8)4(3)9-6(12)10-5(7)11/h2,4H,1H3,(H2,9,10,11,12).
What are the key properties of 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione?
6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione has a molecular weight of 170.14 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-2,4-diazabicyclo[4.2.0]oct-7-ene-3,5-dione is sourced from PubChem (CID 12552269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).