3-azabicyclo[5.3.1]undeca-2,7,9-triene

C10H13N — CID 56976839

IUPAC3-azabicyclo[5.3.1]undeca-2,7,9-triene
SMILESC1=CC2/C=N\CCCC(=C1)C2
InChIInChI=1S/C10H13N/c1-3-9-5-2-6-11-8-10(4-1)7-9/h1,3-4,8,10H,2,5-7H2/b11-8-
InChIKeyXKCKOXPGUCMGCP-FLIBITNWSA-N
MW147.22 g/mol
LogP2.35
Rot. Bonds

About 3-azabicyclo[5.3.1]undeca-2,7,9-triene

3-azabicyclo[5.3.1]undeca-2,7,9-triene (PubChem CID 56976839) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 3-azabicyclo[5.3.1]undeca-2,7,9-triene.

Molecular Properties

Compound Name3-azabicyclo[5.3.1]undeca-2,7,9-triene
PubChem CID56976839
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name3-azabicyclo[5.3.1]undeca-2,7,9-triene
SMILESC1=CC2/C=N\CCCC(=C1)C2
InChIInChI=1S/C10H13N/c1-3-9-5-2-6-11-8-10(4-1)7-9/h1,3-4,8,10H,2,5-7H2/b11-8-
InChIKeyXKCKOXPGUCMGCP-FLIBITNWSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5,9,9a-tetrahydro-1H-3-benzazepine
CID 54493788
3-Azabicyclo[6.2.2]dodeca-2,7,9-triene
CID 57068287
3,4,6,6a,7,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 57100469
4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine
CID 90900792
1,1a,4,4a,8a,8b-Hexahydrocyclopropa[d][2]benzazepine
CID 90952202
3,4,8,8a-Tetrahydroisoquinoline
CID 91039570
1,2,4a,6a,10a,10b-Hexahydrobenzo[f]isoquinoline
CID 91058144
1,2,5,6,6a,12a-Hexahydrobenzo[i][3]benzazocine
CID 91186536
1,4,5,6,6a,10a-Hexahydro-2-benzazocine
CID 91329462
1,4,8,8a-Tetrahydroisoquinoline
CID 91368297
3,4,6,8a-Tetrahydroisoquinoline
CID 91461835
1,4,6,8a-Tetrahydroisoquinoline
CID 91591645

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[5.3.1]undeca-2,7,9-triene?
The IUPAC name of 3-azabicyclo[5.3.1]undeca-2,7,9-triene (CID 56976839) is 3-azabicyclo[5.3.1]undeca-2,7,9-triene.
What is the SMILES notation for 3-azabicyclo[5.3.1]undeca-2,7,9-triene?
The canonical SMILES for 3-azabicyclo[5.3.1]undeca-2,7,9-triene is C1=CC2/C=N\CCCC(=C1)C2.
What is the InChIKey of 3-azabicyclo[5.3.1]undeca-2,7,9-triene?
The InChIKey is XKCKOXPGUCMGCP-FLIBITNWSA-N. The full InChI is InChI=1S/C10H13N/c1-3-9-5-2-6-11-8-10(4-1)7-9/h1,3-4,8,10H,2,5-7H2/b11-8-.
What are the key properties of 3-azabicyclo[5.3.1]undeca-2,7,9-triene?
3-azabicyclo[5.3.1]undeca-2,7,9-triene has a molecular weight of 147.22 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[5.3.1]undeca-2,7,9-triene is sourced from PubChem (CID 56976839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).