5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione

C18H16ClNO2 — CID 13245428

IUPAC5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C18H16ClNO2/c1-3-11-6-5-7-12(4-2)16(11)20-17(21)14-9-8-13(19)10-15(14)18(20)22/h5-10H,3-4H2,1-2H3
InChIKeyKVGUJUPBJCCIRR-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.27
Rot. Bonds3

About 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione

5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione (PubChem CID 13245428) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
PubChem CID13245428
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione
SMILESCCc1cccc(CC)c1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C18H16ClNO2/c1-3-11-6-5-7-12(4-2)16(11)20-17(21)14-9-8-13(19)10-15(14)18(20)22/h5-10H,3-4H2,1-2H3
InChIKeyKVGUJUPBJCCIRR-UHFFFAOYSA-N
XLogP4.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione (CID 13245428) is 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione is CCc1cccc(CC)c1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione?
The InChIKey is KVGUJUPBJCCIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-3-11-6-5-7-12(4-2)16(11)20-17(21)14-9-8-13(19)10-15(14)18(20)22/h5-10H,3-4H2,1-2H3.
What are the key properties of 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione?
5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione has a molecular weight of 313.78 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,6-diethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 13245428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).