1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone

C11H15N3O — CID 177231831

IUPAC1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone
SMILESCC(=O)c1cnc2n1[C@@H]1CCC[C@@H]1NC2
InChIInChI=1S/C11H15N3O/c1-7(15)10-5-13-11-6-12-8-3-2-4-9(8)14(10)11/h5,8-9,12H,2-4,6H2,1H3/t8-,9+/m0/s1
InChIKeyGRGWNLXKLJDHQZ-DTWKUNHWSA-N
MW205.26 g/mol
LogP1.28
Rot. Bonds1

About 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone

1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone (PubChem CID 177231831) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone
PubChem CID177231831
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone
SMILESCC(=O)c1cnc2n1[C@@H]1CCC[C@@H]1NC2
InChIInChI=1S/C11H15N3O/c1-7(15)10-5-13-11-6-12-8-3-2-4-9(8)14(10)11/h5,8-9,12H,2-4,6H2,1H3/t8-,9+/m0/s1
InChIKeyGRGWNLXKLJDHQZ-DTWKUNHWSA-N
XLogP1.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone?
The IUPAC name of 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone (CID 177231831) is 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone?
The canonical SMILES for 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone is CC(=O)c1cnc2n1[C@@H]1CCC[C@@H]1NC2.
What is the InChIKey of 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone?
The InChIKey is GRGWNLXKLJDHQZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H15N3O/c1-7(15)10-5-13-11-6-12-8-3-2-4-9(8)14(10)11/h5,8-9,12H,2-4,6H2,1H3/t8-,9+/m0/s1.
What are the key properties of 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone?
1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone has a molecular weight of 205.26 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-12-yl]ethanone is sourced from PubChem (CID 177231831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).