1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one

C16H16O — CID 102574347

IUPAC1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
SMILESCC1C(=O)C(c2ccccc2)=C2CCCC=C21
InChIInChI=1S/C16H16O/c1-11-13-9-5-6-10-14(13)15(16(11)17)12-7-3-2-4-8-12/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyJENTVINETITUTN-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.77
Rot. Bonds1

About 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one

1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one (PubChem CID 102574347) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one.

Molecular Properties

Compound Name1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
PubChem CID102574347
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
SMILESCC1C(=O)C(c2ccccc2)=C2CCCC=C21
InChIInChI=1S/C16H16O/c1-11-13-9-5-6-10-14(13)15(16(11)17)12-7-3-2-4-8-12/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyJENTVINETITUTN-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
The IUPAC name of 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one (CID 102574347) is 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one.
What is the SMILES notation for 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
The canonical SMILES for 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one is CC1C(=O)C(c2ccccc2)=C2CCCC=C21.
What is the InChIKey of 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
The InChIKey is JENTVINETITUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-11-13-9-5-6-10-14(13)15(16(11)17)12-7-3-2-4-8-12/h2-4,7-9,11H,5-6,10H2,1H3.
What are the key properties of 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one?
1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one is sourced from PubChem (CID 102574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).