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

C15H12BrNO — CID 144618984

IUPAC5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2Cc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C15H12BrNO/c1-10-2-5-13(6-3-10)17-9-11-8-12(16)4-7-14(11)15(17)18/h2-8H,9H2,1H3
InChIKeyAEEXTPYFXQGXAX-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.92
Rot. Bonds1

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

5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one (PubChem CID 144618984) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one
PubChem CID144618984
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccc(N2Cc3cc(Br)ccc3C2=O)cc1
InChIInChI=1S/C15H12BrNO/c1-10-2-5-13(6-3-10)17-9-11-8-12(16)4-7-14(11)15(17)18/h2-8H,9H2,1H3
InChIKeyAEEXTPYFXQGXAX-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one (CID 144618984) is 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one is Cc1ccc(N2Cc3cc(Br)ccc3C2=O)cc1.
What is the InChIKey of 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one?
The InChIKey is AEEXTPYFXQGXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-10-2-5-13(6-3-10)17-9-11-8-12(16)4-7-14(11)15(17)18/h2-8H,9H2,1H3.
What are the key properties of 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one?
5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one has a molecular weight of 302.17 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 144618984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).