1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane

C11H15N — CID 143666688

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C)C12CNCC1C2
InChIInChI=1S/C11H15N/c1-3-5-9(4-2)11-6-10(11)7-12-8-11/h3-5,10,12H,1-2,6-8H2/b9-5+
InChIKeyVCZLULJNXZQCGT-WEVVVXLNSA-N
MW161.25 g/mol
LogP1.89
Rot. Bonds3

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane

1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 143666688) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID143666688
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C)C12CNCC1C2
InChIInChI=1S/C11H15N/c1-3-5-9(4-2)11-6-10(11)7-12-8-11/h3-5,10,12H,1-2,6-8H2/b9-5+
InChIKeyVCZLULJNXZQCGT-WEVVVXLNSA-N
XLogP1.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane (CID 143666688) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane is C=C/C=C(\C=C)C12CNCC1C2.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is VCZLULJNXZQCGT-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H15N/c1-3-5-9(4-2)11-6-10(11)7-12-8-11/h3-5,10,12H,1-2,6-8H2/b9-5+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane?
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 161.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143666688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).