1-azabicyclo[4.2.0]oct-3-ene

C7H11N — CID 54444835

IUPAC1-azabicyclo[4.2.0]oct-3-ene
SMILESC1=CCN2CCC2C1
InChIInChI=1S/C7H11N/c1-2-5-8-6-4-7(8)3-1/h1-2,7H,3-6H2
InChIKeyWQTIOWCEAWVQIB-UHFFFAOYSA-N
MW109.17 g/mol
LogP1.02
Rot. Bonds

About 1-azabicyclo[4.2.0]oct-3-ene

1-azabicyclo[4.2.0]oct-3-ene (PubChem CID 54444835) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 1-azabicyclo[4.2.0]oct-3-ene.

Molecular Properties

Compound Name1-azabicyclo[4.2.0]oct-3-ene
PubChem CID54444835
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name1-azabicyclo[4.2.0]oct-3-ene
SMILESC1=CCN2CCC2C1
InChIInChI=1S/C7H11N/c1-2-5-8-6-4-7(8)3-1/h1-2,7H,3-6H2
InChIKeyWQTIOWCEAWVQIB-UHFFFAOYSA-N
XLogP1.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[4.2.0]oct-3-ene?
The IUPAC name of 1-azabicyclo[4.2.0]oct-3-ene (CID 54444835) is 1-azabicyclo[4.2.0]oct-3-ene.
What is the SMILES notation for 1-azabicyclo[4.2.0]oct-3-ene?
The canonical SMILES for 1-azabicyclo[4.2.0]oct-3-ene is C1=CCN2CCC2C1.
What is the InChIKey of 1-azabicyclo[4.2.0]oct-3-ene?
The InChIKey is WQTIOWCEAWVQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N/c1-2-5-8-6-4-7(8)3-1/h1-2,7H,3-6H2.
What are the key properties of 1-azabicyclo[4.2.0]oct-3-ene?
1-azabicyclo[4.2.0]oct-3-ene has a molecular weight of 109.17 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[4.2.0]oct-3-ene is sourced from PubChem (CID 54444835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).