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

C15H11BrClNO — CID 66606501

IUPAC2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one
SMILESCc1c(Br)cccc1N1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C15H11BrClNO/c1-9-13(16)3-2-4-14(9)18-8-10-7-11(17)5-6-12(10)15(18)19/h2-7H,8H2,1H3
InChIKeyMJYXXEXHFPDBKV-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.57
Rot. Bonds1

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

2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one (PubChem CID 66606501) has the molecular formula C15H11BrClNO and a molecular weight of 336.62 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one
PubChem CID66606501
Molecular FormulaC15H11BrClNO
Molecular Weight336.62 g/mol
Exact Mass334.97
IUPAC Name2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one
SMILESCc1c(Br)cccc1N1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C15H11BrClNO/c1-9-13(16)3-2-4-14(9)18-8-10-7-11(17)5-6-12(10)15(18)19/h2-7H,8H2,1H3
InChIKeyMJYXXEXHFPDBKV-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.57
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)-5-chloro-3H-isoindol-1-one?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one (CID 66606501) is 2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one is Cc1c(Br)cccc1N1Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one?
The InChIKey is MJYXXEXHFPDBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO/c1-9-13(16)3-2-4-14(9)18-8-10-7-11(17)5-6-12(10)15(18)19/h2-7H,8H2,1H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one?
2-(3-bromo-2-methylphenyl)-5-chloro-3H-isoindol-1-one has a molecular weight of 336.62 g/mol, XLogP of 4.57, 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)-5-chloro-3H-isoindol-1-one is sourced from PubChem (CID 66606501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).