2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone

C8H12ClNO2 — CID 66369572

IUPAC2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESO=C(CCl)N1CC2CCC(C1)O2
InChIInChI=1S/C8H12ClNO2/c9-3-8(11)10-4-6-1-2-7(5-10)12-6/h6-7H,1-5H2
InChIKeyCEWOOUSAGKJZFT-UHFFFAOYSA-N
MW189.64 g/mol
LogP0.62
Rot. Bonds1

About 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone

2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 66369572) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID66369572
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESO=C(CCl)N1CC2CCC(C1)O2
InChIInChI=1S/C8H12ClNO2/c9-3-8(11)10-4-6-1-2-7(5-10)12-6/h6-7H,1-5H2
InChIKeyCEWOOUSAGKJZFT-UHFFFAOYSA-N
XLogP0.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 66369572) is 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is O=C(CCl)N1CC2CCC(C1)O2.
What is the InChIKey of 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is CEWOOUSAGKJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c9-3-8(11)10-4-6-1-2-7(5-10)12-6/h6-7H,1-5H2.
What are the key properties of 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 189.64 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 66369572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).