6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione

C18H8BrN3O6 — CID 4646153

IUPAC6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H8BrN3O6/c19-16-11-5-2-6-12-15(11)13(8-14(16)22(27)28)18(24)20(17(12)23)9-3-1-4-10(7-9)21(25)26/h1-8H
InChIKeyVQFWSVOSKWCRNQ-UHFFFAOYSA-N
MW442.18 g/mol
LogP4.22
Rot. Bonds3

About 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione

6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 4646153) has the molecular formula C18H8BrN3O6 and a molecular weight of 442.18 g/mol. Its IUPAC name is 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID4646153
Molecular FormulaC18H8BrN3O6
Molecular Weight442.18 g/mol
Exact Mass440.96
IUPAC Name6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H8BrN3O6/c19-16-11-5-2-6-12-15(11)13(8-14(16)22(27)28)18(24)20(17(12)23)9-3-1-4-10(7-9)21(25)26/h1-8H
InChIKeyVQFWSVOSKWCRNQ-UHFFFAOYSA-N
XLogP4.22
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 54.22
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

8-bromo-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 542711
N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 3404806
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 16761013
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220
2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17297086
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione (CID 4646153) is 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is VQFWSVOSKWCRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrN3O6/c19-16-11-5-2-6-12-15(11)13(8-14(16)22(27)28)18(24)20(17(12)23)9-3-1-4-10(7-9)21(25)26/h1-8H.
What are the key properties of 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione?
6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 442.18 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-nitro-2-(3-nitrophenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4646153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).