1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone

C12H14N2O — CID 155294421

IUPAC1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1c1cccnc1C2
InChIInChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1
InChIKeyVZERDZVLLIAWDV-SKDRFNHKSA-N
MW202.26 g/mol
LogP1.69
Rot. Bonds

About 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone

1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone (PubChem CID 155294421) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone
PubChem CID155294421
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone
SMILESCC(=O)N1[C@@H]2CC[C@H]1c1cccnc1C2
InChIInChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1
InChIKeyVZERDZVLLIAWDV-SKDRFNHKSA-N
XLogP1.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone?
The IUPAC name of 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone (CID 155294421) is 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone.
What is the SMILES notation for 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone?
The canonical SMILES for 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone is CC(=O)N1[C@@H]2CC[C@H]1c1cccnc1C2.
What is the InChIKey of 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone?
The InChIKey is VZERDZVLLIAWDV-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1.
What are the key properties of 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone?
1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone has a molecular weight of 202.26 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone is sourced from PubChem (CID 155294421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).