2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione

C18H8Cl3NO2 — CID 52952988

IUPAC2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H8Cl3NO2/c19-13-7-10(8-14(20)16(13)21)22-17(23)11-5-1-3-9-4-2-6-12(15(9)11)18(22)24/h1-8H
InChIKeyKVJQOJJVSPXGPN-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.60
Rot. Bonds1

About 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione

2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 52952988) has the molecular formula C18H8Cl3NO2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID52952988
Molecular FormulaC18H8Cl3NO2
Molecular Weight376.63 g/mol
Exact Mass374.96
IUPAC Name2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C18H8Cl3NO2/c19-13-7-10(8-14(20)16(13)21)22-17(23)11-5-1-3-9-4-2-6-12(15(9)11)18(22)24/h1-8H
InChIKeyKVJQOJJVSPXGPN-UHFFFAOYSA-N
XLogP5.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4H-Isoquinoline-1,3-dione, 2-(3-chlorophenyl)-
CID 185484
Pigment Red 189
CID 75415
6-(3,4,5-Trichlorophenyl)-5H-dibenzo[c,e]azepine-5,7(6H)-dione
CID 52952990
N-(3,4-Dichlorophenyl)-1-naphthamide
CID 835340
2-(4-Chlorophenyl)-4,4-diethylisoquinoline-1,3(2H,4H)-DIONE
CID 44568081
2-(4-Chlorophenyl)-4,4-dipropylisoquinoline-1,3(2H,4H)-dione
CID 44568082
4,4-Diallyl-2-(4-chlorophenyl)isoquinoline-1,3(2H,4H)-dione
CID 44568083
2-(2-Chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 745273
2-(4-Chlorophenyl)-4,4-dimethylisoquinoline-1,3(2H,4H)-dione
CID 4111936
2-(3-Chlorophenyl)-4,4-dimethylisoquinoline-1,3(2H,4H)-dione
CID 44568040
N-Phenyl-1,8-naphthalimide
CID 623407
4,4-Spiropentyl-2-(4-chlorophenyl)isoquinoline-1,3(2H,4H)-dione
CID 44568084

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione (CID 52952988) is 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is KVJQOJJVSPXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl3NO2/c19-13-7-10(8-14(20)16(13)21)22-17(23)11-5-1-3-9-4-2-6-12(15(9)11)18(22)24/h1-8H.
What are the key properties of 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione?
2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 376.63 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 52952988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).