3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide

C16H9N3O6 — CID 11695775

IUPAC3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESO=C1NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H9N3O6/c20-13-12-7-9(4-5-11(12)15(22)18-16(13)23)17-14(21)8-2-1-3-10(6-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
InChIKeySSHRNTBNDSKDBH-UHFFFAOYSA-N
MW339.26 g/mol
LogP1.30
Rot. Bonds3

About 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide

3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (PubChem CID 11695775) has the molecular formula C16H9N3O6 and a molecular weight of 339.26 g/mol. Its IUPAC name is 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
PubChem CID11695775
Molecular FormulaC16H9N3O6
Molecular Weight339.26 g/mol
Exact Mass339.05
IUPAC Name3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESO=C1NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H9N3O6/c20-13-12-7-9(4-5-11(12)15(22)18-16(13)23)17-14(21)8-2-1-3-10(6-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
InChIKeySSHRNTBNDSKDBH-UHFFFAOYSA-N
XLogP1.30
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The IUPAC name of 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (CID 11695775) is 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The canonical SMILES for 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is O=C1NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The InChIKey is SSHRNTBNDSKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O6/c20-13-12-7-9(4-5-11(12)15(22)18-16(13)23)17-14(21)8-2-1-3-10(6-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23).
What are the key properties of 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide has a molecular weight of 339.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is sourced from PubChem (CID 11695775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).