2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione

C9H13NO2 — CID 58375017

IUPAC2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione
SMILESCN1C(=O)CC2CC1CCC2=O
InChIInChI=1S/C9H13NO2/c1-10-7-2-3-8(11)6(4-7)5-9(10)12/h6-7H,2-5H2,1H3
InChIKeyVAHWWEXGUZEUKL-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.59
Rot. Bonds

About 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione

2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione (PubChem CID 58375017) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione.

Molecular Properties

Compound Name2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione
PubChem CID58375017
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione
SMILESCN1C(=O)CC2CC1CCC2=O
InChIInChI=1S/C9H13NO2/c1-10-7-2-3-8(11)6(4-7)5-9(10)12/h6-7H,2-5H2,1H3
InChIKeyVAHWWEXGUZEUKL-UHFFFAOYSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione?
The IUPAC name of 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione (CID 58375017) is 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione.
What is the SMILES notation for 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione?
The canonical SMILES for 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione is CN1C(=O)CC2CC1CCC2=O.
What is the InChIKey of 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione?
The InChIKey is VAHWWEXGUZEUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-7-2-3-8(11)6(4-7)5-9(10)12/h6-7H,2-5H2,1H3.
What are the key properties of 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione?
2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione has a molecular weight of 167.21 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-azabicyclo[3.3.1]nonane-3,6-dione is sourced from PubChem (CID 58375017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).