8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one

C13H19N2O+ — CID 13258455

IUPAC8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
SMILESCC1CCCc2n1c(=O)c1c([n+]2C)CCC1
InChIInChI=1S/C13H19N2O/c1-9-5-3-8-12-14(2)11-7-4-6-10(11)13(16)15(9)12/h9H,3-8H2,1-2H3/q+1
InChIKeyBCYKGRNAPMOOGV-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.06
Rot. Bonds

About 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one

8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one (PubChem CID 13258455) has the molecular formula C13H19N2O+ and a molecular weight of 219.31 g/mol. Its IUPAC name is 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one.

Molecular Properties

Compound Name8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
PubChem CID13258455
Molecular FormulaC13H19N2O+
Molecular Weight219.31 g/mol
Exact Mass219.15
IUPAC Name8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
SMILESCC1CCCc2n1c(=O)c1c([n+]2C)CCC1
InChIInChI=1S/C13H19N2O/c1-9-5-3-8-12-14(2)11-7-4-6-10(11)13(16)15(9)12/h9H,3-8H2,1-2H3/q+1
InChIKeyBCYKGRNAPMOOGV-UHFFFAOYSA-N
XLogP1.06
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one with MolForge

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Related Compounds

1-iodo-6-methylpiperidin-2-one
CID 135233240
2,5-dimethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbaldehyde
CID 82111453
5-methyl-3-propyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbaldehyde
CID 112552400
6-methyl-1-(2-methylprop-2-enoyl)piperidin-2-one
CID 58165448
1-chloro-3-ethyl-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117247786
(5R)-1-hydroxy-5-methylpyrrolidin-2-one
CID 56612622
11-(2-methylcyclopentyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 63281932
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
1-(5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)ethanone
CID 84656552
5-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbaldehyde
CID 82120169
1-fluoro-6-methylpiperidin-3-one
CID 174899087
1-fluoro-3,6-dimethylpiperidin-2-one
CID 152618779

Frequently Asked Questions

What is the IUPAC name of 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
The IUPAC name of 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one (CID 13258455) is 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one.
What is the SMILES notation for 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
The canonical SMILES for 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one is CC1CCCc2n1c(=O)c1c([n+]2C)CCC1.
What is the InChIKey of 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
The InChIKey is BCYKGRNAPMOOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O/c1-9-5-3-8-12-14(2)11-7-4-6-10(11)13(16)15(9)12/h9H,3-8H2,1-2H3/q+1.
What are the key properties of 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one has a molecular weight of 219.31 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dimethyl-1-aza-8-azoniatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one is sourced from PubChem (CID 13258455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).