4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one

C12H12ClNO — CID 84735344

IUPAC4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one
SMILESO=C1NC(C2CCC2)c2c(Cl)cccc21
InChIInChI=1S/C12H12ClNO/c13-9-6-2-5-8-10(9)11(14-12(8)15)7-3-1-4-7/h2,5-7,11H,1,3-4H2,(H,14,15)
InChIKeyZIOMSGZIMFMTCK-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.92
Rot. Bonds1

About 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one

4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one (PubChem CID 84735344) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one
PubChem CID84735344
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one
SMILESO=C1NC(C2CCC2)c2c(Cl)cccc21
InChIInChI=1S/C12H12ClNO/c13-9-6-2-5-8-10(9)11(14-12(8)15)7-3-1-4-7/h2,5-7,11H,1,3-4H2,(H,14,15)
InChIKeyZIOMSGZIMFMTCK-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one (CID 84735344) is 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one is O=C1NC(C2CCC2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one?
The InChIKey is ZIOMSGZIMFMTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-9-6-2-5-8-10(9)11(14-12(8)15)7-3-1-4-7/h2,5-7,11H,1,3-4H2,(H,14,15).
What are the key properties of 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one?
4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one has a molecular weight of 221.69 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclobutyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 84735344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).