2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one

C19H20BrNO — CID 59375026

IUPAC2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one
SMILESCc1c(Br)cccc1N1Cc2ccc(C(C)(C)C)cc2C1=O
InChIInChI=1S/C19H20BrNO/c1-12-16(20)6-5-7-17(12)21-11-13-8-9-14(19(2,3)4)10-15(13)18(21)22/h5-10H,11H2,1-4H3
InChIKeyJUWLOYFGPBEWSD-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.22
Rot. Bonds1

About 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one

2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one (PubChem CID 59375026) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one
PubChem CID59375026
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one
SMILESCc1c(Br)cccc1N1Cc2ccc(C(C)(C)C)cc2C1=O
InChIInChI=1S/C19H20BrNO/c1-12-16(20)6-5-7-17(12)21-11-13-8-9-14(19(2,3)4)10-15(13)18(21)22/h5-10H,11H2,1-4H3
InChIKeyJUWLOYFGPBEWSD-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one (CID 59375026) is 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one is Cc1c(Br)cccc1N1Cc2ccc(C(C)(C)C)cc2C1=O.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one?
The InChIKey is JUWLOYFGPBEWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-12-16(20)6-5-7-17(12)21-11-13-8-9-14(19(2,3)4)10-15(13)18(21)22/h5-10H,11H2,1-4H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one?
2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one has a molecular weight of 358.28 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-6-tert-butyl-3H-isoindol-1-one is sourced from PubChem (CID 59375026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).