5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium

C14H13NO2 — CID 58806512

IUPAC5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium
SMILES[CH2-][NH+]1c2ccccc2OCOc2ccccc21
InChIInChI=1S/C14H13NO2/c1-15-11-6-2-4-8-13(11)16-10-17-14-9-5-3-7-12(14)15/h2-9,15H,1,10H2
InChIKeyJWAQLLFHOIGQSI-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.05
Rot. Bonds

About 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium

5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium (PubChem CID 58806512) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium.

Molecular Properties

Compound Name5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium
PubChem CID58806512
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium
SMILES[CH2-][NH+]1c2ccccc2OCOc2ccccc21
InChIInChI=1S/C14H13NO2/c1-15-11-6-2-4-8-13(11)16-10-17-14-9-5-3-7-12(14)15/h2-9,15H,1,10H2
InChIKeyJWAQLLFHOIGQSI-UHFFFAOYSA-N
XLogP2.05
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium?
The IUPAC name of 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium (CID 58806512) is 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium.
What is the SMILES notation for 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium?
The canonical SMILES for 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium is [CH2-][NH+]1c2ccccc2OCOc2ccccc21.
What is the InChIKey of 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium?
The InChIKey is JWAQLLFHOIGQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-15-11-6-2-4-8-13(11)16-10-17-14-9-5-3-7-12(14)15/h2-9,15H,1,10H2.
What are the key properties of 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium?
5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium has a molecular weight of 227.26 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanidyl-5H-benzo[d][1,3,6]benzodioxazocin-5-ium is sourced from PubChem (CID 58806512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).