5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one

C12H13Cl2NO — CID 141079541

IUPAC5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1Cc2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C12H13Cl2NO/c1-7(2)5-15-6-8-3-10(13)11(14)4-9(8)12(15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyRMQIYFLJXWIKKK-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.61
Rot. Bonds2

About 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one

5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one (PubChem CID 141079541) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one
PubChem CID141079541
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one
SMILESCC(C)CN1Cc2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C12H13Cl2NO/c1-7(2)5-15-6-8-3-10(13)11(14)4-9(8)12(15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyRMQIYFLJXWIKKK-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one?
The IUPAC name of 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one (CID 141079541) is 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one?
The canonical SMILES for 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one is CC(C)CN1Cc2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is RMQIYFLJXWIKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-7(2)5-15-6-8-3-10(13)11(14)4-9(8)12(15)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one?
5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 258.15 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 141079541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).