3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione

C9H13NO2 — CID 56620070

IUPAC3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCN1C(=O)C2CCCC(C2)C1=O
InChIInChI=1S/C9H13NO2/c1-10-8(11)6-3-2-4-7(5-6)9(10)12/h6-7H,2-5H2,1H3
InChIKeyHTCLHGYYMKLFPR-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.79
Rot. Bonds

About 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione

3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 56620070) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID56620070
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCN1C(=O)C2CCCC(C2)C1=O
InChIInChI=1S/C9H13NO2/c1-10-8(11)6-3-2-4-7(5-6)9(10)12/h6-7H,2-5H2,1H3
InChIKeyHTCLHGYYMKLFPR-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235
bicyclo[3.3.1]nonane-2,3,4-trione
CID 91546154
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
(3S)-1-methyl-3-(methylamino)pyrrolidin-2-one
CID 94236128
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
7-oxo-6-azabicyclo[3.2.1]octane-6-carboxylic acid
CID 154282569
4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
CID 123229983
(1R,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
CID 75360754
9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
CID 78149814
5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3545680
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 56620070) is 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione is CN1C(=O)C2CCCC(C2)C1=O.
What is the InChIKey of 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is HTCLHGYYMKLFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-8(11)6-3-2-4-7(5-6)9(10)12/h6-7H,2-5H2,1H3.
What are the key properties of 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 167.21 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 56620070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).