2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one

C16H11Cl2NO2 — CID 62024728

IUPAC2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO2/c17-11-5-6-13(14(18)7-11)15(20)9-19-8-10-3-1-2-4-12(10)16(19)21/h1-7H,8-9H2
InChIKeyIUCYBGMEXZLNDS-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.83
Rot. Bonds3

About 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one

2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 62024728) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID62024728
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO2/c17-11-5-6-13(14(18)7-11)15(20)9-19-8-10-3-1-2-4-12(10)16(19)21/h1-7H,8-9H2
InChIKeyIUCYBGMEXZLNDS-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one (CID 62024728) is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccccc2C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is IUCYBGMEXZLNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c17-11-5-6-13(14(18)7-11)15(20)9-19-8-10-3-1-2-4-12(10)16(19)21/h1-7H,8-9H2.
What are the key properties of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one?
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 320.18 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 62024728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).