2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione

C15H14O2 — CID 171384673

IUPAC2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione
SMILESO=C1C2=CCCCC2C(=O)C1c1ccccc1
InChIInChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-8,12-13H,4-5,9H2
InChIKeyLNBRVPMTZGHBRN-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.65
Rot. Bonds1

About 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione

2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione (PubChem CID 171384673) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione.

Molecular Properties

Compound Name2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione
PubChem CID171384673
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione
SMILESO=C1C2=CCCCC2C(=O)C1c1ccccc1
InChIInChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-8,12-13H,4-5,9H2
InChIKeyLNBRVPMTZGHBRN-UHFFFAOYSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione?
The IUPAC name of 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione (CID 171384673) is 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione.
What is the SMILES notation for 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione?
The canonical SMILES for 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione is O=C1C2=CCCCC2C(=O)C1c1ccccc1.
What is the InChIKey of 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione?
The InChIKey is LNBRVPMTZGHBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-8,12-13H,4-5,9H2.
What are the key properties of 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione?
2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione has a molecular weight of 226.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3a,4,5,6-tetrahydroindene-1,3-dione is sourced from PubChem (CID 171384673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).