6-(2-tritioethynyl)-2,3-dihydroinden-1-one

C11H8O — CID 59116422

IUPAC6-(2-tritioethynyl)-2,3-dihydroinden-1-one
SMILES[3H]C#Cc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C11H8O/c1-2-8-3-4-9-5-6-11(12)10(9)7-8/h1,3-4,7H,5-6H2/i1T
InChIKeyACOXOAKCEMIFMV-CNRUNOGKSA-N
MW158.19 g/mol
LogP1.80
Rot. Bonds

About 6-(2-tritioethynyl)-2,3-dihydroinden-1-one

6-(2-tritioethynyl)-2,3-dihydroinden-1-one (PubChem CID 59116422) has the molecular formula C11H8O and a molecular weight of 158.19 g/mol. Its IUPAC name is 6-(2-tritioethynyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(2-tritioethynyl)-2,3-dihydroinden-1-one
PubChem CID59116422
Molecular FormulaC11H8O
Molecular Weight158.19 g/mol
Exact Mass158.07
IUPAC Name6-(2-tritioethynyl)-2,3-dihydroinden-1-one
SMILES[3H]C#Cc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C11H8O/c1-2-8-3-4-9-5-6-11(12)10(9)7-8/h1,3-4,7H,5-6H2/i1T
InChIKeyACOXOAKCEMIFMV-CNRUNOGKSA-N
XLogP1.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-tritioethynyl)-2,3-dihydroinden-1-one?
The IUPAC name of 6-(2-tritioethynyl)-2,3-dihydroinden-1-one (CID 59116422) is 6-(2-tritioethynyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(2-tritioethynyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(2-tritioethynyl)-2,3-dihydroinden-1-one is [3H]C#Cc1ccc2c(c1)C(=O)CC2.
What is the InChIKey of 6-(2-tritioethynyl)-2,3-dihydroinden-1-one?
The InChIKey is ACOXOAKCEMIFMV-CNRUNOGKSA-N. The full InChI is InChI=1S/C11H8O/c1-2-8-3-4-9-5-6-11(12)10(9)7-8/h1,3-4,7H,5-6H2/i1T.
What are the key properties of 6-(2-tritioethynyl)-2,3-dihydroinden-1-one?
6-(2-tritioethynyl)-2,3-dihydroinden-1-one has a molecular weight of 158.19 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tritioethynyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 59116422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).