2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine

C8H13NO — CID 155014858

IUPAC2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine
SMILESNCCC12C=C1COCC2
InChIInChI=1S/C8H13NO/c9-3-1-8-2-4-10-6-7(8)5-8/h5H,1-4,6,9H2
InChIKeyLMARGVBBLWZIMN-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.68
Rot. Bonds2

About 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine

2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine (PubChem CID 155014858) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine.

Molecular Properties

Compound Name2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine
PubChem CID155014858
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine
SMILESNCCC12C=C1COCC2
InChIInChI=1S/C8H13NO/c9-3-1-8-2-4-10-6-7(8)5-8/h5H,1-4,6,9H2
InChIKeyLMARGVBBLWZIMN-UHFFFAOYSA-N
XLogP0.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine?
The IUPAC name of 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine (CID 155014858) is 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine.
What is the SMILES notation for 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine?
The canonical SMILES for 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine is NCCC12C=C1COCC2.
What is the InChIKey of 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine?
The InChIKey is LMARGVBBLWZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c9-3-1-8-2-4-10-6-7(8)5-8/h5H,1-4,6,9H2.
What are the key properties of 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine?
2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine has a molecular weight of 139.20 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxabicyclo[4.1.0]hept-1(7)-en-6-yl)ethanamine is sourced from PubChem (CID 155014858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).