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

C7H12N2O — CID 53242146

IUPAC1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone
SMILESCC(=O)N1CC2CC(C1)N2
InChIInChI=1S/C7H12N2O/c1-5(10)9-3-6-2-7(4-9)8-6/h6-8H,2-4H2,1H3
InChIKeyNQSGGIDOQYCFCP-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.42
Rot. Bonds

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

1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone (PubChem CID 53242146) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone
PubChem CID53242146
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone
SMILESCC(=O)N1CC2CC(C1)N2
InChIInChI=1S/C7H12N2O/c1-5(10)9-3-6-2-7(4-9)8-6/h6-8H,2-4H2,1H3
InChIKeyNQSGGIDOQYCFCP-UHFFFAOYSA-N
XLogP-0.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-2-methylpropan-1-one
CID 53242130
Cyclopropyl(3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
CID 53242144
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 67235023
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)butan-1-one
CID 89273612
N-(piperidin-3-yl)acetamide
CID 4169719
1-(3-Amino-1-piperidinyl)ethanone
CID 21482823
1-(2-Methylpiperidin-1-yl)-2-(piperazin-1-yl)ethan-1-one
CID 16769652
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one
CID 53242123
1-{2,5-Diazabicyclo[2.2.2]octan-2-yl}ethan-1-one
CID 57910953
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-4,4,4-trifluorobutan-1-one
CID 71099638
1-(3,6-Diazabicyclo[3.1.1]heptan-6-yl)-4,4,4-trifluorobutan-1-one
CID 71099648
1-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone
CID 144814241

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone?
The IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone (CID 53242146) is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone?
The canonical SMILES for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone is CC(=O)N1CC2CC(C1)N2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone?
The InChIKey is NQSGGIDOQYCFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(10)9-3-6-2-7(4-9)8-6/h6-8H,2-4H2,1H3.
What are the key properties of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone?
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethanone has a molecular weight of 140.19 g/mol, XLogP of -0.42, 0 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)ethanone is sourced from PubChem (CID 53242146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).