1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone

C9H16N2O — CID 59172058

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
SMILESCC(=O)N1C2CCNCC1CC2
InChIInChI=1S/C9H16N2O/c1-7(12)11-8-2-3-9(11)6-10-5-4-8/h8-10H,2-6H2,1H3
InChIKeyMXHAUNAAZYUKAZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.36
Rot. Bonds

About 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone

1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone (PubChem CID 59172058) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
PubChem CID59172058
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
SMILESCC(=O)N1C2CCNCC1CC2
InChIInChI=1S/C9H16N2O/c1-7(12)11-8-2-3-9(11)6-10-5-4-8/h8-10H,2-6H2,1H3
InChIKeyMXHAUNAAZYUKAZ-UHFFFAOYSA-N
XLogP0.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone (CID 59172058) is 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone is CC(=O)N1C2CCNCC1CC2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone?
The InChIKey is MXHAUNAAZYUKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(12)11-8-2-3-9(11)6-10-5-4-8/h8-10H,2-6H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone has a molecular weight of 168.24 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone is sourced from PubChem (CID 59172058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).