5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C9H16N2O+2 — CID 7039196

IUPAC5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12C[NH+]3CC(C[NH+](C3)C1)C2=O
InChIInChI=1S/C9H14N2O/c1-9-4-10-2-7(8(9)12)3-11(5-9)6-10/h7H,2-6H2,1H3/p+2
InChIKeyYDUCEQRBZCUYSF-UHFFFAOYSA-P
MW168.24 g/mol
LogP-3.05
Rot. Bonds

About 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 7039196) has the molecular formula C9H16N2O+2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID7039196
Molecular FormulaC9H16N2O+2
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12C[NH+]3CC(C[NH+](C3)C1)C2=O
InChIInChI=1S/C9H14N2O/c1-9-4-10-2-7(8(9)12)3-11(5-9)6-10/h7H,2-6H2,1H3/p+2
InChIKeyYDUCEQRBZCUYSF-UHFFFAOYSA-P
XLogP-3.05
TPSA25.95 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-3.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 3346078
1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one
CID 4614602
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
1,3,5,7-tetramethyltricyclo[5.1.0.03,5]octane-2,6-dione
CID 535012
2-tert-butyl-3-hydroxy-2-methylimidazolidin-4-one
CID 12025141
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 130621923
2,4,4,5,5-pentamethylcyclopentane-1,3-dione
CID 20686650
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
CID 24939735

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 7039196) is 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CC12C[NH+]3CC(C[NH+](C3)C1)C2=O.
What is the InChIKey of 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is YDUCEQRBZCUYSF-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H14N2O/c1-9-4-10-2-7(8(9)12)3-11(5-9)6-10/h7H,2-6H2,1H3/p+2.
What are the key properties of 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 168.24 g/mol, XLogP of -3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 7039196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).