2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one

C15H19NO2 — CID 166099790

IUPAC2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2
InChIInChI=1S/C15H19NO2/c1-15(2,3)14(17)16-9-10-8-12(16)11-6-4-5-7-13(11)18-10/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1
InChIKeyLZCKPUWPOIYQKP-JQWIXIFHSA-N
MW245.32 g/mol
LogP2.77
Rot. Bonds

About 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one

2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one (PubChem CID 166099790) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one
PubChem CID166099790
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2
InChIInChI=1S/C15H19NO2/c1-15(2,3)14(17)16-9-10-8-12(16)11-6-4-5-7-13(11)18-10/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1
InChIKeyLZCKPUWPOIYQKP-JQWIXIFHSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one (CID 166099790) is 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one is CC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c1ccccc1O2.
What is the InChIKey of 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
The InChIKey is LZCKPUWPOIYQKP-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2,3)14(17)16-9-10-8-12(16)11-6-4-5-7-13(11)18-10/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one?
2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one has a molecular weight of 245.32 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]propan-1-one is sourced from PubChem (CID 166099790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).