6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione

C13H8ClFN2O4 — CID 23319624

IUPAC6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione
SMILESO=C1CC2(C(=O)N1)C(=O)N1CCOc3c(F)c(Cl)cc2c31
InChIInChI=1S/C13H8ClFN2O4/c14-6-3-5-9-10(8(6)15)21-2-1-17(9)12(20)13(5)4-7(18)16-11(13)19/h3H,1-2,4H2,(H,16,18,19)
InChIKeyYNJZNSSUULEWAK-UHFFFAOYSA-N
MW310.67 g/mol
LogP0.50
Rot. Bonds

About 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione

6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione (PubChem CID 23319624) has the molecular formula C13H8ClFN2O4 and a molecular weight of 310.67 g/mol. Its IUPAC name is 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione.

Molecular Properties

Compound Name6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione
PubChem CID23319624
Molecular FormulaC13H8ClFN2O4
Molecular Weight310.67 g/mol
Exact Mass310.02
IUPAC Name6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione
SMILESO=C1CC2(C(=O)N1)C(=O)N1CCOc3c(F)c(Cl)cc2c31
InChIInChI=1S/C13H8ClFN2O4/c14-6-3-5-9-10(8(6)15)21-2-1-17(9)12(20)13(5)4-7(18)16-11(13)19/h3H,1-2,4H2,(H,16,18,19)
InChIKeyYNJZNSSUULEWAK-UHFFFAOYSA-N
XLogP0.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione?
The IUPAC name of 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione (CID 23319624) is 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione.
What is the SMILES notation for 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione?
The canonical SMILES for 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione is O=C1CC2(C(=O)N1)C(=O)N1CCOc3c(F)c(Cl)cc2c31.
What is the InChIKey of 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione?
The InChIKey is YNJZNSSUULEWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O4/c14-6-3-5-9-10(8(6)15)21-2-1-17(9)12(20)13(5)4-7(18)16-11(13)19/h3H,1-2,4H2,(H,16,18,19).
What are the key properties of 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione?
6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione has a molecular weight of 310.67 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluorospiro[9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,3'-pyrrolidine]-2,2',5'-trione is sourced from PubChem (CID 23319624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).