1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one

C8H14N2O — CID 67235023

IUPAC1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2
InChIInChI=1S/C8H14N2O/c1-2-8(11)10-4-6-3-7(5-10)9-6/h6-7,9H,2-5H2,1H3
InChIKeyKMZCUSKKQFNPIY-UHFFFAOYSA-N
MW154.21 g/mol
LogP-0.03
Rot. Bonds1

About 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one

1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one (PubChem CID 67235023) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one
PubChem CID67235023
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one
SMILESCCC(=O)N1CC2CC(C1)N2
InChIInChI=1S/C8H14N2O/c1-2-8(11)10-4-6-3-7(5-10)9-6/h6-7,9H,2-5H2,1H3
InChIKeyKMZCUSKKQFNPIY-UHFFFAOYSA-N
XLogP-0.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one (CID 67235023) is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The canonical SMILES for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one is CCC(=O)N1CC2CC(C1)N2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The InChIKey is KMZCUSKKQFNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-2-8(11)10-4-6-3-7(5-10)9-6/h6-7,9H,2-5H2,1H3.
What are the key properties of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one?
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one has a molecular weight of 154.21 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propan-1-one is sourced from PubChem (CID 67235023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).