ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate

C17H14F2N2O6 — CID 58134645

About ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate

ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate (PubChem CID 58134645) has the molecular formula C17H14F2N2O6 and a molecular weight of 380.30 g/mol. Its IUPAC name is ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate
• PubChem CID: 58134645
• Molecular Formula: C17H14F2N2O6
• Molecular Weight: 380.30 g/mol
• Exact Mass: 380.08
• IUPAC Name: ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)OCC21CCC1
• InChI: InChI=1S/C17H14F2N2O6/c1-2-26-16(23)8-6-20-13-9(14(8)22)12(21(24)25)10(18)11(19)15(13)27-7-17(20)4-3-5-17/h6H,2-5,7H2,1H3
• InChIKey: FQDBSORYNDTUIH-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 100.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.30
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate?

The IUPAC name of ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate (CID 58134645) is ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate.

What is the SMILES notation for ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate?

The canonical SMILES for ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)c([N+](=O)[O-])c3c1=O)OCC21CCC1.

What is the InChIKey of ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate?

The InChIKey is FQDBSORYNDTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O6/c1-2-26-16(23)8-6-20-13-9(14(8)22)12(21(24)25)10(18)11(19)15(13)27-7-17(20)4-3-5-17/h6H,2-5,7H2,1H3.

What are the key properties of ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate?

ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate has a molecular weight of 380.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate is sourced from PubChem (CID 58134645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).