1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one

C10H18N2O — CID 45110532

IUPAC1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one
SMILESCCC(=O)N1CC2CCC(C1)NC2
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-6-8-3-4-9(7-12)11-5-8/h8-9,11H,2-7H2,1H3
InChIKeyWDRMYMMNFNGUFG-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.61
Rot. Bonds1

About 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one

1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one (PubChem CID 45110532) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one
PubChem CID45110532
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one
SMILESCCC(=O)N1CC2CCC(C1)NC2
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-6-8-3-4-9(7-12)11-5-8/h8-9,11H,2-7H2,1H3
InChIKeyWDRMYMMNFNGUFG-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-((Piperidin-3-yl)methyl)-1,4-diazepan-1-yl)ethan-1-one dihydrochloride
CID 165927358
N-(1-ethyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)acetamide
CID 2905709
2-(Azocan-1-yl)-1-(3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
CID 171359715
1-(3,6-Diazabicyclo[3.2.2]nonan-3-yl)-2-fluoroethanone
CID 45110531
[(1R)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45110656
[(1R)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45110657
[(1S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45110658
[(1S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45110659
1-(3,6-Diazabicyclo[3.2.2]nonan-6-yl)-2-fluoroethanone
CID 45111089
[(1R)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45111236
[(1R)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 45111237
[(1S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 45111238

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one?
The IUPAC name of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one (CID 45110532) is 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one?
The canonical SMILES for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one is CCC(=O)N1CC2CCC(C1)NC2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one?
The InChIKey is WDRMYMMNFNGUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-2-10(13)12-6-8-3-4-9(7-12)11-5-8/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one?
1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)propan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.61, 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[3.2.2]nonan-3-yl)propan-1-one is sourced from PubChem (CID 45110532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).