N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

C20H12IN3O5 — CID 139926035

IUPACN-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)Nc1ccc(I)cc1
InChIInChI=1S/C20H12IN3O5/c21-11-4-6-12(7-5-11)22-17(25)10-23-19(26)14-3-1-2-13-16(24(28)29)9-8-15(18(13)14)20(23)27/h1-9H,10H2,(H,22,25)
InChIKeyFNYIUJVOYVXUIN-UHFFFAOYSA-N
MW501.24 g/mol
LogP3.59
Rot. Bonds4

About N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (PubChem CID 139926035) has the molecular formula C20H12IN3O5 and a molecular weight of 501.24 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
PubChem CID139926035
Molecular FormulaC20H12IN3O5
Molecular Weight501.24 g/mol
Exact Mass500.98
IUPAC NameN-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)Nc1ccc(I)cc1
InChIInChI=1S/C20H12IN3O5/c21-11-4-6-12(7-5-11)22-17(25)10-23-19(26)14-3-1-2-13-16(24(28)29)9-8-15(18(13)14)20(23)27/h1-9H,10H2,(H,22,25)
InChIKeyFNYIUJVOYVXUIN-UHFFFAOYSA-N
XLogP3.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The IUPAC name of N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (CID 139926035) is N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is O=C(CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The InChIKey is FNYIUJVOYVXUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12IN3O5/c21-11-4-6-12(7-5-11)22-17(25)10-23-19(26)14-3-1-2-13-16(24(28)29)9-8-15(18(13)14)20(23)27/h1-9H,10H2,(H,22,25).
What are the key properties of N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide has a molecular weight of 501.24 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is sourced from PubChem (CID 139926035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).