2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine

C8H11NO — CID 55290543

IUPAC2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine
SMILESNCCC1=CC=CC2OC12
InChIInChI=1S/C8H11NO/c9-5-4-6-2-1-3-7-8(6)10-7/h1-3,7-8H,4-5,9H2
InChIKeyRWHLKJSWLYKFIS-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.60
Rot. Bonds2

About 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine

2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine (PubChem CID 55290543) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine
PubChem CID55290543
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine
SMILESNCCC1=CC=CC2OC12
InChIInChI=1S/C8H11NO/c9-5-4-6-2-1-3-7-8(6)10-7/h1-3,7-8H,4-5,9H2
InChIKeyRWHLKJSWLYKFIS-UHFFFAOYSA-N
XLogP0.60
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]hepta-2,4-dien-2-yl)ethanamine?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine (CID 55290543) is 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine is NCCC1=CC=CC2OC12.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine?
The InChIKey is RWHLKJSWLYKFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c9-5-4-6-2-1-3-7-8(6)10-7/h1-3,7-8H,4-5,9H2.
What are the key properties of 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine?
2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanamine has a molecular weight of 137.18 g/mol, XLogP of 0.60, 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]hepta-2,4-dien-2-yl)ethanamine is sourced from PubChem (CID 55290543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).