1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene

C11H13N — CID 54504449

IUPAC1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
SMILESc1ccc2c(c1)C1CCCN2C1
InChIInChI=1S/C11H13N/c1-2-6-11-10(5-1)9-4-3-7-12(11)8-9/h1-2,5-6,9H,3-4,7-8H2
InChIKeyYESBHQCNKBCHHR-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.38
Rot. Bonds

About 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene

1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene (PubChem CID 54504449) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
PubChem CID54504449
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
SMILESc1ccc2c(c1)C1CCCN2C1
InChIInChI=1S/C11H13N/c1-2-6-11-10(5-1)9-4-3-7-12(11)8-9/h1-2,5-6,9H,3-4,7-8H2
InChIKeyYESBHQCNKBCHHR-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene (CID 54504449) is 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene is c1ccc2c(c1)C1CCCN2C1.
What is the InChIKey of 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
The InChIKey is YESBHQCNKBCHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-6-11-10(5-1)9-4-3-7-12(11)8-9/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene?
1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene has a molecular weight of 159.23 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 54504449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).