2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium

C14H13O+ — CID 134944287

IUPAC2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium
SMILESC1=C2C=C(c3ccccc3)[O+]=C2CCC1
InChIInChI=1S/C14H13O/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-3,6-8,10H,4-5,9H2/q+1
InChIKeyIYCUOQZFWIHKQZ-UHFFFAOYSA-N
MW197.26 g/mol
LogP3.26
Rot. Bonds1

About 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium

2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium (PubChem CID 134944287) has the molecular formula C14H13O+ and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium.

Molecular Properties

Compound Name2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium
PubChem CID134944287
Molecular FormulaC14H13O+
Molecular Weight197.26 g/mol
Exact Mass197.10
IUPAC Name2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium
SMILESC1=C2C=C(c3ccccc3)[O+]=C2CCC1
InChIInChI=1S/C14H13O/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-3,6-8,10H,4-5,9H2/q+1
InChIKeyIYCUOQZFWIHKQZ-UHFFFAOYSA-N
XLogP3.26
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 53.26
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-6,7-dihydro-5H-1-benzofuran-1-ium?
The IUPAC name of 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium (CID 134944287) is 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium.
What is the SMILES notation for 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium?
The canonical SMILES for 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium is C1=C2C=C(c3ccccc3)[O+]=C2CCC1.
What is the InChIKey of 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium?
The InChIKey is IYCUOQZFWIHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-3,6-8,10H,4-5,9H2/q+1.
What are the key properties of 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium?
2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium has a molecular weight of 197.26 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6,7-dihydro-5H-1-benzofuran-1-ium is sourced from PubChem (CID 134944287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).