2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate

C20H13IN2O7S — CID 100820087

IUPAC2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C20H13IN2O7S/c21-13-4-6-15(7-5-13)31(28,29)30-9-8-22-19(24)16-3-1-2-12-10-14(23(26)27)11-17(18(12)16)20(22)25/h1-7,10-11H,8-9H2
InChIKeyJPHGHSZZDHKXHB-UHFFFAOYSA-N
MW552.30 g/mol
LogP3.35
Rot. Bonds6

About 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate

2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate (PubChem CID 100820087) has the molecular formula C20H13IN2O7S and a molecular weight of 552.30 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate
PubChem CID100820087
Molecular FormulaC20H13IN2O7S
Molecular Weight552.30 g/mol
Exact Mass551.95
IUPAC Name2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C20H13IN2O7S/c21-13-4-6-15(7-5-13)31(28,29)30-9-8-22-19(24)16-3-1-2-12-10-14(23(26)27)11-17(18(12)16)20(22)25/h1-7,10-11H,8-9H2
InChIKeyJPHGHSZZDHKXHB-UHFFFAOYSA-N
XLogP3.35
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate
CID 100820139
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 12680935
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide
CID 178103749
(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 58979922
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide
CID 58690412
(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid
CID 71620049
N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 3809807
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate?
The IUPAC name of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate (CID 100820087) is 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate.
What is the SMILES notation for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate?
The canonical SMILES for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate?
The InChIKey is JPHGHSZZDHKXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13IN2O7S/c21-13-4-6-15(7-5-13)31(28,29)30-9-8-22-19(24)16-3-1-2-12-10-14(23(26)27)11-17(18(12)16)20(22)25/h1-7,10-11H,8-9H2.
What are the key properties of 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate?
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate has a molecular weight of 552.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate is sourced from PubChem (CID 100820087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).