2-phenyl-4aH-isochromen-2-ium

C15H13O+ — CID 90813099

IUPAC2-phenyl-4aH-isochromen-2-ium
SMILESC1=CC2=C[O+](c3ccccc3)C=CC2C=C1
InChIInChI=1S/C15H13O/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16/h1-13H/q+1
InChIKeyXNZHMKVIKGHBPU-UHFFFAOYSA-N
MW209.27 g/mol
LogP4.11
Rot. Bonds1

About 2-phenyl-4aH-isochromen-2-ium

2-phenyl-4aH-isochromen-2-ium (PubChem CID 90813099) has the molecular formula C15H13O+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-phenyl-4aH-isochromen-2-ium.

Molecular Properties

Compound Name2-phenyl-4aH-isochromen-2-ium
PubChem CID90813099
Molecular FormulaC15H13O+
Molecular Weight209.27 g/mol
Exact Mass209.10
IUPAC Name2-phenyl-4aH-isochromen-2-ium
SMILESC1=CC2=C[O+](c3ccccc3)C=CC2C=C1
InChIInChI=1S/C15H13O/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16/h1-13H/q+1
InChIKeyXNZHMKVIKGHBPU-UHFFFAOYSA-N
XLogP4.11
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4aH-isochromen-2-ium?
The IUPAC name of 2-phenyl-4aH-isochromen-2-ium (CID 90813099) is 2-phenyl-4aH-isochromen-2-ium.
What is the SMILES notation for 2-phenyl-4aH-isochromen-2-ium?
The canonical SMILES for 2-phenyl-4aH-isochromen-2-ium is C1=CC2=C[O+](c3ccccc3)C=CC2C=C1.
What is the InChIKey of 2-phenyl-4aH-isochromen-2-ium?
The InChIKey is XNZHMKVIKGHBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13O/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16/h1-13H/q+1.
What are the key properties of 2-phenyl-4aH-isochromen-2-ium?
2-phenyl-4aH-isochromen-2-ium has a molecular weight of 209.27 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4aH-isochromen-2-ium is sourced from PubChem (CID 90813099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).