(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one

C11H11NO — CID 124539739

IUPAC(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1N[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C11H11NO/c13-11-9-5-6-10(12-11)8-4-2-1-3-7(8)9/h1-4,9-10H,5-6H2,(H,12,13)/t9-,10-/m0/s1
InChIKeyBPBPNUGGTKXXAM-UWVGGRQHSA-N
MW173.22 g/mol
LogP1.73
Rot. Bonds

About (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one

(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 124539739) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
PubChem CID124539739
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1N[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C11H11NO/c13-11-9-5-6-10(12-11)8-4-2-1-3-7(8)9/h1-4,9-10H,5-6H2,(H,12,13)/t9-,10-/m0/s1
InChIKeyBPBPNUGGTKXXAM-UWVGGRQHSA-N
XLogP1.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one (CID 124539739) is (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one is O=C1N[C@H]2CC[C@H]1c1ccccc12.
What is the InChIKey of (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is BPBPNUGGTKXXAM-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H11NO/c13-11-9-5-6-10(12-11)8-4-2-1-3-7(8)9/h1-4,9-10H,5-6H2,(H,12,13)/t9-,10-/m0/s1.
What are the key properties of (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one?
(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 173.22 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 124539739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).