11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one

C12H14ClN3O — CID 168931545

IUPAC11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one
SMILESO=c1nc(Cl)cc2n1CC1CC3(CCC3)CN21
InChIInChI=1S/C12H14ClN3O/c13-9-4-10-15(11(17)14-9)6-8-5-12(2-1-3-12)7-16(8)10/h4,8H,1-3,5-7H2
InChIKeyLSYDNRHYQSFCOF-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.66
Rot. Bonds

About 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one

11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one (PubChem CID 168931545) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one.

Molecular Properties

Compound Name11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one
PubChem CID168931545
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one
SMILESO=c1nc(Cl)cc2n1CC1CC3(CCC3)CN21
InChIInChI=1S/C12H14ClN3O/c13-9-4-10-15(11(17)14-9)6-8-5-12(2-1-3-12)7-16(8)10/h4,8H,1-3,5-7H2
InChIKeyLSYDNRHYQSFCOF-UHFFFAOYSA-N
XLogP1.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one?
The IUPAC name of 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one (CID 168931545) is 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one.
What is the SMILES notation for 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one?
The canonical SMILES for 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one is O=c1nc(Cl)cc2n1CC1CC3(CCC3)CN21.
What is the InChIKey of 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one?
The InChIKey is LSYDNRHYQSFCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-9-4-10-15(11(17)14-9)6-8-5-12(2-1-3-12)7-16(8)10/h4,8H,1-3,5-7H2.
What are the key properties of 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one?
11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one has a molecular weight of 251.72 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chlorospiro[2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-4,1'-cyclobutane]-9-one is sourced from PubChem (CID 168931545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).