3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one

C16H17NO — CID 71811953

IUPAC3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1ccc(-c2[nH]c(C)c3c2CCCC3=O)cc1
InChIInChI=1S/C16H17NO/c1-10-6-8-12(9-7-10)16-13-4-3-5-14(18)15(13)11(2)17-16/h6-9,17H,3-5H2,1-2H3
InChIKeyKYPZUGNTMFFUGV-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.82
Rot. Bonds1

About 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one

3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71811953) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71811953
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1ccc(-c2[nH]c(C)c3c2CCCC3=O)cc1
InChIInChI=1S/C16H17NO/c1-10-6-8-12(9-7-10)16-13-4-3-5-14(18)15(13)11(2)17-16/h6-9,17H,3-5H2,1-2H3
InChIKeyKYPZUGNTMFFUGV-UHFFFAOYSA-N
XLogP3.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one (CID 71811953) is 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one is Cc1ccc(-c2[nH]c(C)c3c2CCCC3=O)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is KYPZUGNTMFFUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-10-6-8-12(9-7-10)16-13-4-3-5-14(18)15(13)11(2)17-16/h6-9,17H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 239.32 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71811953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).