1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone

C8H13NO — CID 10678310

IUPAC1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone
SMILESCC(=O)C12CCN(CC1)C2
InChIInChI=1S/C8H13NO/c1-7(10)8-2-4-9(6-8)5-3-8/h2-6H2,1H3
InChIKeyVVHIDANWMHPNPG-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.67
Rot. Bonds1

About 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone

1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone (PubChem CID 10678310) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone
PubChem CID10678310
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone
SMILESCC(=O)C12CCN(CC1)C2
InChIInChI=1S/C8H13NO/c1-7(10)8-2-4-9(6-8)5-3-8/h2-6H2,1H3
InChIKeyVVHIDANWMHPNPG-UHFFFAOYSA-N
XLogP0.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone?
The IUPAC name of 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone (CID 10678310) is 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone.
What is the SMILES notation for 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone?
The canonical SMILES for 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone is CC(=O)C12CCN(CC1)C2.
What is the InChIKey of 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone?
The InChIKey is VVHIDANWMHPNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(10)8-2-4-9(6-8)5-3-8/h2-6H2,1H3.
What are the key properties of 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone?
1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone has a molecular weight of 139.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone is sourced from PubChem (CID 10678310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).