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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).