(1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one

C9H17N2O+ — CID 98169136

IUPAC(1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one
SMILESC[N+]1(C)[C@H]2CC[C@H]1CC(=O)NC2
InChIInChI=1S/C9H16N2O/c1-11(2)7-3-4-8(11)6-10-9(12)5-7/h7-8H,3-6H2,1-2H3/p+1/t7-,8-/m0/s1
InChIKeyBSQQXJYFJLWDQE-YUMQZZPRSA-O
MW169.25 g/mol
LogP0.11
Rot. Bonds

About (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one

(1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one (PubChem CID 98169136) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one
PubChem CID98169136
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Name(1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one
SMILESC[N+]1(C)[C@H]2CC[C@H]1CC(=O)NC2
InChIInChI=1S/C9H16N2O/c1-11(2)7-3-4-8(11)6-10-9(12)5-7/h7-8H,3-6H2,1-2H3/p+1/t7-,8-/m0/s1
InChIKeyBSQQXJYFJLWDQE-YUMQZZPRSA-O
XLogP0.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one with MolForge

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Related Compounds

(4S)-4-sulfanylpyrrolidin-2-one
CID 10486830
(5S,9aR)-5-methyl-1,2,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-5-ium-3-one
CID 124784448
CID 66603050
CID 66603050
(5R)-4,5-dimethylpiperidin-2-one
CID 55298895
(6R,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784783
(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784782
5-methylpiperidin-2-one
CID 10877083
(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 55252779
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170
(4R)-4-methoxypyrrolidin-2-one
CID 67765203
(2R)-2,7-dimethyl-1,4-diazepan-5-one
CID 55300700
(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 51000267

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one (CID 98169136) is (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one is C[N+]1(C)[C@H]2CC[C@H]1CC(=O)NC2.
What is the InChIKey of (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one?
The InChIKey is BSQQXJYFJLWDQE-YUMQZZPRSA-O. The full InChI is InChI=1S/C9H16N2O/c1-11(2)7-3-4-8(11)6-10-9(12)5-7/h7-8H,3-6H2,1-2H3/p+1/t7-,8-/m0/s1.
What are the key properties of (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one?
(1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one has a molecular weight of 169.25 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-9,9-dimethyl-3-aza-9-azoniabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 98169136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).