3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride

C7H13ClN2O — CID 167716973

IUPAC3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride
SMILESCl.O=C1NC2CCC1CNC2
InChIInChI=1S/C7H12N2O.ClH/c10-7-5-1-2-6(9-7)4-8-3-5;/h5-6,8H,1-4H2,(H,9,10);1H
InChIKeyMOTRDRWEVWRAIE-UHFFFAOYSA-N
MW176.65 g/mol
LogP-0.09
Rot. Bonds

About 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride

3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride (PubChem CID 167716973) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride.

Molecular Properties

Compound Name3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride
PubChem CID167716973
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride
SMILESCl.O=C1NC2CCC1CNC2
InChIInChI=1S/C7H12N2O.ClH/c10-7-5-1-2-6(9-7)4-8-3-5;/h5-6,8H,1-4H2,(H,9,10);1H
InChIKeyMOTRDRWEVWRAIE-UHFFFAOYSA-N
XLogP-0.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 105430476
(1R,5R)-3-azabicyclo[3.2.1]octan-8-one
CID 98052490
2-azabicyclo[2.2.2]octan-5-one;hydrochloride
CID 117046375
2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione;hydrochloride
CID 57476085
(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
CID 98137974
(1R,5S)-3-azabicyclo[3.2.1]octan-2-one
CID 14813870
5-methyl-3-azabicyclo[5.2.1]decan-10-one
CID 143710984
(5S)-3,8-diazabicyclo[3.2.1]octane;molecular hydrogen
CID 166102725
(1R,5S)-3-(2,2-diphenylethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74248597
(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one
CID 11514335
(1S,2S,5R)-2-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 129413410
4-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 66804290

Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride?
The IUPAC name of 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride (CID 167716973) is 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride.
What is the SMILES notation for 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride?
The canonical SMILES for 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride is Cl.O=C1NC2CCC1CNC2.
What is the InChIKey of 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride?
The InChIKey is MOTRDRWEVWRAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.ClH/c10-7-5-1-2-6(9-7)4-8-3-5;/h5-6,8H,1-4H2,(H,9,10);1H.
What are the key properties of 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride?
3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride has a molecular weight of 176.65 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride is sourced from PubChem (CID 167716973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).