(6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide

C16H15BrIN2O3- — CID 163785929

IUPAC(6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide
SMILESCCCCN1C(=O)c2cccc3c(Br)c([NH2+][O-])cc(c23)C1=O.[I-]
InChIInChI=1S/C16H15BrN2O3.HI/c1-2-3-7-19-15(20)10-6-4-5-9-13(10)11(16(19)21)8-12(18-22)14(9)17;/h4-6,8H,2-3,7,18H2,1H3;1H/p-1
InChIKeyORVSECGVNJIXLP-UHFFFAOYSA-M
MW490.12 g/mol
LogP-0.30
Rot. Bonds4

About (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide

(6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide (PubChem CID 163785929) has the molecular formula C16H15BrIN2O3- and a molecular weight of 490.12 g/mol. Its IUPAC name is (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide.

Molecular Properties

Compound Name(6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide
PubChem CID163785929
Molecular FormulaC16H15BrIN2O3-
Molecular Weight490.12 g/mol
Exact Mass488.93
IUPAC Name(6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide
SMILESCCCCN1C(=O)c2cccc3c(Br)c([NH2+][O-])cc(c23)C1=O.[I-]
InChIInChI=1S/C16H15BrN2O3.HI/c1-2-3-7-19-15(20)10-6-4-5-9-13(10)11(16(19)21)8-12(18-22)14(9)17;/h4-6,8H,2-3,7,18H2,1H3;1H/p-1
InChIKeyORVSECGVNJIXLP-UHFFFAOYSA-M
XLogP-0.30
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.12
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide?
The IUPAC name of (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide (CID 163785929) is (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide.
What is the SMILES notation for (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide?
The canonical SMILES for (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide is CCCCN1C(=O)c2cccc3c(Br)c([NH2+][O-])cc(c23)C1=O.[I-].
What is the InChIKey of (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide?
The InChIKey is ORVSECGVNJIXLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15BrN2O3.HI/c1-2-3-7-19-15(20)10-6-4-5-9-13(10)11(16(19)21)8-12(18-22)14(9)17;/h4-6,8H,2-3,7,18H2,1H3;1H/p-1.
What are the key properties of (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide?
(6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide has a molecular weight of 490.12 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-butyl-1,3-dioxobenzo[de]isoquinolin-5-yl)-oxidoazanium iodide is sourced from PubChem (CID 163785929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).