2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

C18H7Cl2N3O6 — CID 4648631

IUPAC2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H7Cl2N3O6/c19-9-1-2-15(14(20)5-9)21-17(24)12-6-10(22(26)27)3-8-4-11(23(28)29)7-13(16(8)12)18(21)25/h1-7H
InChIKeyUTGHQOLOUCMCEN-UHFFFAOYSA-N
MW432.18 g/mol
LogP4.76
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 4648631) has the molecular formula C18H7Cl2N3O6 and a molecular weight of 432.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
PubChem CID4648631
Molecular FormulaC18H7Cl2N3O6
Molecular Weight432.18 g/mol
Exact Mass430.97
IUPAC Name2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H7Cl2N3O6/c19-9-1-2-15(14(20)5-9)21-17(24)12-6-10(22(26)27)3-8-4-11(23(28)29)7-13(16(8)12)18(21)25/h1-7H
InChIKeyUTGHQOLOUCMCEN-UHFFFAOYSA-N
XLogP4.76
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.18
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrophenyl)pyrrole-2,5-dione
CID 4120945
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 2845100
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
CID 158663504
2-(2,4-dichlorophenyl)-5-[2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 129198914
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
(5Z)-3-(2,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296840
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (CID 4648631) is 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is UTGHQOLOUCMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl2N3O6/c19-9-1-2-15(14(20)5-9)21-17(24)12-6-10(22(26)27)3-8-4-11(23(28)29)7-13(16(8)12)18(21)25/h1-7H.
What are the key properties of 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 432.18 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4648631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).