2-oxa-5-azaspiro[3.4]oct-7-ene

C6H9NO — CID 148641221

IUPAC2-oxa-5-azaspiro[3.4]oct-7-ene
SMILESC1=CC2(COC2)NC1
InChIInChI=1S/C6H9NO/c1-2-6(7-3-1)4-8-5-6/h1-2,7H,3-5H2
InChIKeyNKBFBHHAENJXDP-UHFFFAOYSA-N
MW111.14 g/mol
LogP-0.09
Rot. Bonds

About 2-oxa-5-azaspiro[3.4]oct-7-ene

2-oxa-5-azaspiro[3.4]oct-7-ene (PubChem CID 148641221) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 2-oxa-5-azaspiro[3.4]oct-7-ene.

Molecular Properties

Compound Name2-oxa-5-azaspiro[3.4]oct-7-ene
PubChem CID148641221
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name2-oxa-5-azaspiro[3.4]oct-7-ene
SMILESC1=CC2(COC2)NC1
InChIInChI=1S/C6H9NO/c1-2-6(7-3-1)4-8-5-6/h1-2,7H,3-5H2
InChIKeyNKBFBHHAENJXDP-UHFFFAOYSA-N
XLogP-0.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 5-0.09
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-oxa-5-azaspiro[3.4]oct-7-ene?
The IUPAC name of 2-oxa-5-azaspiro[3.4]oct-7-ene (CID 148641221) is 2-oxa-5-azaspiro[3.4]oct-7-ene.
What is the SMILES notation for 2-oxa-5-azaspiro[3.4]oct-7-ene?
The canonical SMILES for 2-oxa-5-azaspiro[3.4]oct-7-ene is C1=CC2(COC2)NC1.
What is the InChIKey of 2-oxa-5-azaspiro[3.4]oct-7-ene?
The InChIKey is NKBFBHHAENJXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-2-6(7-3-1)4-8-5-6/h1-2,7H,3-5H2.
What are the key properties of 2-oxa-5-azaspiro[3.4]oct-7-ene?
2-oxa-5-azaspiro[3.4]oct-7-ene has a molecular weight of 111.14 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-5-azaspiro[3.4]oct-7-ene is sourced from PubChem (CID 148641221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).