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

C8H13NO — CID 89138464

IUPAC2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine
SMILESNCCC1=CCC2OC2C1
InChIInChI=1S/C8H13NO/c9-4-3-6-1-2-7-8(5-6)10-7/h1,7-8H,2-5,9H2
InChIKeyCDCHQEGGLGDQON-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.82
Rot. Bonds2

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

2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine (PubChem CID 89138464) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine
PubChem CID89138464
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine
SMILESNCCC1=CCC2OC2C1
InChIInChI=1S/C8H13NO/c9-4-3-6-1-2-7-8(5-6)10-7/h1,7-8H,2-5,9H2
InChIKeyCDCHQEGGLGDQON-UHFFFAOYSA-N
XLogP0.82
TPSA38.55 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 ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine (CID 89138464) is 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine is NCCC1=CCC2OC2C1.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine?
The InChIKey is CDCHQEGGLGDQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c9-4-3-6-1-2-7-8(5-6)10-7/h1,7-8H,2-5,9H2.
What are the key properties of 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine?
2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine has a molecular weight of 139.20 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)ethanamine is sourced from PubChem (CID 89138464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).