3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one

C15H15NO — CID 71811938

IUPAC3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C15H15NO/c1-10-14-12(8-5-9-13(14)17)15(16-10)11-6-3-2-4-7-11/h2-4,6-7,16H,5,8-9H2,1H3
InChIKeyYSRFOFRGKIZHIW-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.51
Rot. Bonds1

About 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one

3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71811938) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71811938
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C15H15NO/c1-10-14-12(8-5-9-13(14)17)15(16-10)11-6-3-2-4-7-11/h2-4,6-7,16H,5,8-9H2,1H3
InChIKeyYSRFOFRGKIZHIW-UHFFFAOYSA-N
XLogP3.51
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one (CID 71811938) is 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one is Cc1[nH]c(-c2ccccc2)c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is YSRFOFRGKIZHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-10-14-12(8-5-9-13(14)17)15(16-10)11-6-3-2-4-7-11/h2-4,6-7,16H,5,8-9H2,1H3.
What are the key properties of 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one?
3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 225.29 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71811938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).