1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one

C12H13NO — CID 57212606

IUPAC1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one
SMILESO=C1CCC2CC=CN3CC=CC1=C23
InChIInChI=1S/C12H13NO/c14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13/h1-2,4,7,9H,3,5-6,8H2
InChIKeyYHIVKNGUHQATQK-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.01
Rot. Bonds

About 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one

1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one (PubChem CID 57212606) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one
PubChem CID57212606
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one
SMILESO=C1CCC2CC=CN3CC=CC1=C23
InChIInChI=1S/C12H13NO/c14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13/h1-2,4,7,9H,3,5-6,8H2
InChIKeyYHIVKNGUHQATQK-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one (CID 57212606) is 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one is O=C1CCC2CC=CN3CC=CC1=C23.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one?
The InChIKey is YHIVKNGUHQATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13/h1-2,4,7,9H,3,5-6,8H2.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one?
1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one has a molecular weight of 187.24 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-3,5(13),11-trien-6-one is sourced from PubChem (CID 57212606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).