8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one

C8H13NO — CID 58123618

IUPAC8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one
SMILES[CH2-][NH+]1C2CCC1CC(=O)C2
InChIInChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7,9H,1-5H2
InChIKeyCCEVGDHCMBUFJB-UHFFFAOYSA-N
MW139.20 g/mol
LogP-0.44
Rot. Bonds

About 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one

8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one (PubChem CID 58123618) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one
PubChem CID58123618
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one
SMILES[CH2-][NH+]1C2CCC1CC(=O)C2
InChIInChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7,9H,1-5H2
InChIKeyCCEVGDHCMBUFJB-UHFFFAOYSA-N
XLogP-0.44
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one (CID 58123618) is 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one is [CH2-][NH+]1C2CCC1CC(=O)C2.
What is the InChIKey of 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one?
The InChIKey is CCEVGDHCMBUFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7,9H,1-5H2.
What are the key properties of 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one?
8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one has a molecular weight of 139.20 g/mol, XLogP of -0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methanidyl-8-azoniabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 58123618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).