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

C27H15N3O9 — CID 5144544

IUPAC5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc(C(=O)O)c1
InChIInChI=1S/C27H15N3O9/c31-23(28-16-10-14(26(34)35)9-15(11-16)27(36)37)13-3-1-4-17(12-13)29-24(32)19-6-2-5-18-21(30(38)39)8-7-20(22(18)19)25(29)33/h1-12H,(H,28,31)(H,34,35)(H,36,37)
InChIKeyWFDKIXSUEHKTJS-UHFFFAOYSA-N
MW525.43 g/mol
LogP4.20
Rot. Bonds6

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

5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 5144544) has the molecular formula C27H15N3O9 and a molecular weight of 525.43 g/mol. Its IUPAC name is 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID5144544
Molecular FormulaC27H15N3O9
Molecular Weight525.43 g/mol
Exact Mass525.08
IUPAC Name5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc(C(=O)O)c1
InChIInChI=1S/C27H15N3O9/c31-23(28-16-10-14(26(34)35)9-15(11-16)27(36)37)13-3-1-4-17(12-13)29-24(32)19-6-2-5-18-21(30(38)39)8-7-20(22(18)19)25(29)33/h1-12H,(H,28,31)(H,34,35)(H,36,37)
InChIKeyWFDKIXSUEHKTJS-UHFFFAOYSA-N
XLogP4.20
TPSA184.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid (CID 5144544) is 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is WFDKIXSUEHKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O9/c31-23(28-16-10-14(26(34)35)9-15(11-16)27(36)37)13-3-1-4-17(12-13)29-24(32)19-6-2-5-18-21(30(38)39)8-7-20(22(18)19)25(29)33/h1-12H,(H,28,31)(H,34,35)(H,36,37).
What are the key properties of 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 525.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 5144544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).