2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone

C14H8ClNO4 — CID 57046959

IUPAC2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone
SMILESO=C1CCC2=C(C1=O)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C14H8ClNO4/c15-7-1-3-8(4-2-7)16-13(19)9-5-6-10(17)12(18)11(9)14(16)20/h1-4H,5-6H2
InChIKeyADUNEDLKHZQKTB-UHFFFAOYSA-N
MW289.67 g/mol
LogP1.44
Rot. Bonds1

About 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone

2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone (PubChem CID 57046959) has the molecular formula C14H8ClNO4 and a molecular weight of 289.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone
PubChem CID57046959
Molecular FormulaC14H8ClNO4
Molecular Weight289.67 g/mol
Exact Mass289.01
IUPAC Name2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone
SMILESO=C1CCC2=C(C1=O)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C14H8ClNO4/c15-7-1-3-8(4-2-7)16-13(19)9-5-6-10(17)12(18)11(9)14(16)20/h1-4H,5-6H2
InChIKeyADUNEDLKHZQKTB-UHFFFAOYSA-N
XLogP1.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1,3-dione
CID 13194948
(5S)-2-(4-chlorophenyl)-5-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione
CID 98590365
(5S)-2-(4-chlorophenyl)-5-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione
CID 98590363
3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584051
1-(4-chlorophenyl)-5-sulfanylidenepyrrolidin-2-one
CID 71437683
1-tert-butyl-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
CID 60837921
1,3-bis(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570834
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
1-(4-chlorophenyl)-3-methylideneazetidin-2-one
CID 125478534
3-(4-chlorophenyl)-1-cyclopropyl-1,3-diazinane-2,4-dione
CID 54924403
3-(4-chlorophenyl)-1-phenyl-1,3-diazinane-2,4-dione
CID 60835623
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone?
The IUPAC name of 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone (CID 57046959) is 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone.
What is the SMILES notation for 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone?
The canonical SMILES for 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone is O=C1CCC2=C(C1=O)C(=O)N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone?
The InChIKey is ADUNEDLKHZQKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO4/c15-7-1-3-8(4-2-7)16-13(19)9-5-6-10(17)12(18)11(9)14(16)20/h1-4H,5-6H2.
What are the key properties of 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone?
2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone has a molecular weight of 289.67 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6,7-dihydroisoindole-1,3,4,5-tetrone is sourced from PubChem (CID 57046959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).