1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane

C5H10NO+ — CID 177246434

IUPAC1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane
SMILESCC12C[NH2+]CC1O2
InChIInChI=1S/C5H9NO/c1-5-3-6-2-4(5)7-5/h4,6H,2-3H2,1H3/p+1
InChIKeyHEKFOVPHTGXDTH-UHFFFAOYSA-O
MW100.14 g/mol
LogP-1.28
Rot. Bonds

About 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane

1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane (PubChem CID 177246434) has the molecular formula C5H10NO+ and a molecular weight of 100.14 g/mol. Its IUPAC name is 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane
PubChem CID177246434
Molecular FormulaC5H10NO+
Molecular Weight100.14 g/mol
Exact Mass100.08
IUPAC Name1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane
SMILESCC12C[NH2+]CC1O2
InChIInChI=1S/C5H9NO/c1-5-3-6-2-4(5)7-5/h4,6H,2-3H2,1H3/p+1
InChIKeyHEKFOVPHTGXDTH-UHFFFAOYSA-O
XLogP-1.28
TPSA29.14 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.14
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane?
The IUPAC name of 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane (CID 177246434) is 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane?
The canonical SMILES for 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane is CC12C[NH2+]CC1O2.
What is the InChIKey of 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane?
The InChIKey is HEKFOVPHTGXDTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9NO/c1-5-3-6-2-4(5)7-5/h4,6H,2-3H2,1H3/p+1.
What are the key properties of 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane?
1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane has a molecular weight of 100.14 g/mol, XLogP of -1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxa-3-azoniabicyclo[3.1.0]hexane is sourced from PubChem (CID 177246434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).