5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid

C20H10N2O8 — CID 2265169

IUPAC5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C20H10N2O8/c23-17-13-3-1-2-12-15(22(29)30)5-4-14(16(12)13)18(24)21(17)11-7-9(19(25)26)6-10(8-11)20(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyUYMLFYRLDJCESF-UHFFFAOYSA-N
MW406.31 g/mol
LogP2.94
Rot. Bonds4

About 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid

5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 2265169) has the molecular formula C20H10N2O8 and a molecular weight of 406.31 g/mol. Its IUPAC name is 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID2265169
Molecular FormulaC20H10N2O8
Molecular Weight406.31 g/mol
Exact Mass406.04
IUPAC Name5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C20H10N2O8/c23-17-13-3-1-2-12-15(22(29)30)5-4-14(16(12)13)18(24)21(17)11-7-9(19(25)26)6-10(8-11)20(27)28/h1-8H,(H,25,26)(H,27,28)
InChIKeyUYMLFYRLDJCESF-UHFFFAOYSA-N
XLogP2.94
TPSA155.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 52.94
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid (CID 2265169) is 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1.
What is the InChIKey of 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is UYMLFYRLDJCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O8/c23-17-13-3-1-2-12-15(22(29)30)5-4-14(16(12)13)18(24)21(17)11-7-9(19(25)26)6-10(8-11)20(27)28/h1-8H,(H,25,26)(H,27,28).
What are the key properties of 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid?
5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 406.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2265169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).