2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one

C16H14ClNO — CID 67252332

IUPAC2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one
SMILESCC(c1ccc(Cl)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H14ClNO/c1-11(12-6-8-14(17)9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3
InChIKeyAEPIKIJRNRXIMP-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.06
Rot. Bonds2

About 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one

2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one (PubChem CID 67252332) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one
PubChem CID67252332
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one
SMILESCC(c1ccc(Cl)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C16H14ClNO/c1-11(12-6-8-14(17)9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3
InChIKeyAEPIKIJRNRXIMP-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one (CID 67252332) is 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one is CC(c1ccc(Cl)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is AEPIKIJRNRXIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11(12-6-8-14(17)9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one?
2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 271.75 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 67252332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).