1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene

C12H13N — CID 19431233

IUPAC1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene
SMILESC1=CC2=C3C(C1)CC=CN3CC=C2
InChIInChI=1S/C12H13N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1-4,6,9,11H,5,7-8H2
InChIKeyISETVFYSTQOVED-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.61
Rot. Bonds

About 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene

1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene (PubChem CID 19431233) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene
PubChem CID19431233
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene
SMILESC1=CC2=C3C(C1)CC=CN3CC=C2
InChIInChI=1S/C12H13N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1-4,6,9,11H,5,7-8H2
InChIKeyISETVFYSTQOVED-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene (CID 19431233) is 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene is C1=CC2=C3C(C1)CC=CN3CC=C2.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene?
The InChIKey is ISETVFYSTQOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1-4,6,9,11H,5,7-8H2.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene?
1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene has a molecular weight of 171.24 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-2,7,9(13),10-tetraene is sourced from PubChem (CID 19431233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).