2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one

C16H15NO — CID 123197449

IUPAC2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2ccc3c(c2)CN(C)C3=O)cc1
InChIInChI=1S/C16H15NO/c1-11-3-5-12(6-4-11)13-7-8-15-14(9-13)10-17(2)16(15)18/h3-9H,10H2,1-2H3
InChIKeyWJBMOKFQHHPNNE-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.25
Rot. Bonds1

About 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one

2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 123197449) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID123197449
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2ccc3c(c2)CN(C)C3=O)cc1
InChIInChI=1S/C16H15NO/c1-11-3-5-12(6-4-11)13-7-8-15-14(9-13)10-17(2)16(15)18/h3-9H,10H2,1-2H3
InChIKeyWJBMOKFQHHPNNE-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one (CID 123197449) is 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(-c2ccc3c(c2)CN(C)C3=O)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is WJBMOKFQHHPNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-11-3-5-12(6-4-11)13-7-8-15-14(9-13)10-17(2)16(15)18/h3-9H,10H2,1-2H3.
What are the key properties of 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one?
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 237.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 123197449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).