1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

C9H17NO2 — CID 10631011

IUPAC1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCC12OCC(C)(CO1)CN2C
InChIInChI=1S/C9H17NO2/c1-4-9-10(3)5-8(2,6-11-9)7-12-9/h4-7H2,1-3H3
InChIKeyOIZQUDLXPFZQDN-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.05
Rot. Bonds1

About 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 10631011) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID10631011
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCC12OCC(C)(CO1)CN2C
InChIInChI=1S/C9H17NO2/c1-4-9-10(3)5-8(2,6-11-9)7-12-9/h4-7H2,1-3H3
InChIKeyOIZQUDLXPFZQDN-UHFFFAOYSA-N
XLogP1.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,6,6,8a-Pentamethyltetrahydro-1,8-dioxa-4a-azanaphthalene
CID 24755566
3,5,5-Trimethyl-6-[(3,5,5-trimethyl-1,3-oxazinan-6-yl)oxy]-1,3-oxazinane
CID 321401
1-Methyl-4-ethyl-7-hexyl-2,6-dioxa-7-aza-bicyclo-[2.2.2]octane
CID 58827462
7-Butyl-4-ethyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 58827463
7-Butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 58827464
1-Butyl-4-ethyl-7-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 71211426
1,7-Dibutyl-4-ethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 71212838
4-Ethyl-1,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 89374947
7-Butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane;molecular hydrogen
CID 158481254
4-Methyl-1,7-dipropyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10488786
1,7-Diethyl-4-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10583682
1-Ethyl-4-methyl-7-propyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
CID 10584153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 10631011) is 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CCC12OCC(C)(CO1)CN2C.
What is the InChIKey of 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is OIZQUDLXPFZQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-9-10(3)5-8(2,6-11-9)7-12-9/h4-7H2,1-3H3.
What are the key properties of 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 171.24 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,7-dimethyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10631011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).