5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane

C6H11NO — CID 20825813

IUPAC5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane
SMILES[CH2-][NH+]1CC2CC1CO2
InChIInChI=1S/C6H11NO/c1-7-3-6-2-5(7)4-8-6/h5-7H,1-4H2
InChIKeyPJMVZWHQISAFOV-UHFFFAOYSA-N
MW113.16 g/mol
LogP-1.17
Rot. Bonds

About 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane

5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane (PubChem CID 20825813) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane
PubChem CID20825813
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane
SMILES[CH2-][NH+]1CC2CC1CO2
InChIInChI=1S/C6H11NO/c1-7-3-6-2-5(7)4-8-6/h5-7H,1-4H2
InChIKeyPJMVZWHQISAFOV-UHFFFAOYSA-N
XLogP-1.17
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-1.17
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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Related Compounds

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CID 170023472
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CID 170357656
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Frequently Asked Questions

What is the IUPAC name of 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane (CID 20825813) is 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane is [CH2-][NH+]1CC2CC1CO2.
What is the InChIKey of 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
The InChIKey is PJMVZWHQISAFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-7-3-6-2-5(7)4-8-6/h5-7H,1-4H2.
What are the key properties of 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane?
5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane has a molecular weight of 113.16 g/mol, XLogP of -1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanidyl-2-oxa-5-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 20825813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).