2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one

C11H12N2O — CID 25143888

IUPAC2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
SMILESO=C1CC2NCCc3cccc(c32)N1
InChIInChI=1S/C11H12N2O/c14-10-6-9-11-7(4-5-12-9)2-1-3-8(11)13-10/h1-3,9,12H,4-6H2,(H,13,14)
InChIKeySKYLMEGKRGVXTM-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.22
Rot. Bonds

About 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one

2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one (PubChem CID 25143888) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one.

Molecular Properties

Compound Name2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
PubChem CID25143888
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
SMILESO=C1CC2NCCc3cccc(c32)N1
InChIInChI=1S/C11H12N2O/c14-10-6-9-11-7(4-5-12-9)2-1-3-8(11)13-10/h1-3,9,12H,4-6H2,(H,13,14)
InChIKeySKYLMEGKRGVXTM-UHFFFAOYSA-N
XLogP1.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
The IUPAC name of 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one (CID 25143888) is 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one.
What is the SMILES notation for 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
The canonical SMILES for 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one is O=C1CC2NCCc3cccc(c32)N1.
What is the InChIKey of 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
The InChIKey is SKYLMEGKRGVXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c14-10-6-9-11-7(4-5-12-9)2-1-3-8(11)13-10/h1-3,9,12H,4-6H2,(H,13,14).
What are the key properties of 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one?
2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one has a molecular weight of 188.23 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one is sourced from PubChem (CID 25143888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).