chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

C21H20Cl3NO — CID 143512425

IUPACchlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1=CC(c2ccc(Cl)cc2Cl)CC2CNC(=O)C12.Clc1ccccc1
InChIInChI=1S/C15H15Cl2NO.C6H5Cl/c1-8-4-9(5-10-7-18-15(19)14(8)10)12-3-2-11(16)6-13(12)17;7-6-4-2-1-3-5-6/h2-4,6,9-10,14H,5,7H2,1H3,(H,18,19);1-5H
InChIKeyPVNCNPCMLJYAAU-UHFFFAOYSA-N
MW408.76 g/mol
LogP6.13
Rot. Bonds1

About chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 143512425) has the molecular formula C21H20Cl3NO and a molecular weight of 408.76 g/mol. Its IUPAC name is chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Namechlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID143512425
Molecular FormulaC21H20Cl3NO
Molecular Weight408.76 g/mol
Exact Mass407.06
IUPAC Namechlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1=CC(c2ccc(Cl)cc2Cl)CC2CNC(=O)C12.Clc1ccccc1
InChIInChI=1S/C15H15Cl2NO.C6H5Cl/c1-8-4-9(5-10-7-18-15(19)14(8)10)12-3-2-11(16)6-13(12)17;7-6-4-2-1-3-5-6/h2-4,6,9-10,14H,5,7H2,1H3,(H,18,19);1-5H
InChIKeyPVNCNPCMLJYAAU-UHFFFAOYSA-N
XLogP6.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 143512425) is chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is CC1=CC(c2ccc(Cl)cc2Cl)CC2CNC(=O)C12.Clc1ccccc1.
What is the InChIKey of chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is PVNCNPCMLJYAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO.C6H5Cl/c1-8-4-9(5-10-7-18-15(19)14(8)10)12-3-2-11(16)6-13(12)17;7-6-4-2-1-3-5-6/h2-4,6,9-10,14H,5,7H2,1H3,(H,18,19);1-5H.
What are the key properties of chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 408.76 g/mol, XLogP of 6.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 143512425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).