2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide

C17H12N2O4 — CID 11544054

IUPAC2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide
SMILESO=C(Cc1ccccc1)Nc1cccc2c1C(=O)C(=O)NC2=O
InChIInChI=1S/C17H12N2O4/c20-13(9-10-5-2-1-3-6-10)18-12-8-4-7-11-14(12)15(21)17(23)19-16(11)22/h1-8H,9H2,(H,18,20)(H,19,22,23)
InChIKeyCAHWTZXTEVZQAL-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.32
Rot. Bonds3

About 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide

2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide (PubChem CID 11544054) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide.

Molecular Properties

Compound Name2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide
PubChem CID11544054
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide
SMILESO=C(Cc1ccccc1)Nc1cccc2c1C(=O)C(=O)NC2=O
InChIInChI=1S/C17H12N2O4/c20-13(9-10-5-2-1-3-6-10)18-12-8-4-7-11-14(12)15(21)17(23)19-16(11)22/h1-8H,9H2,(H,18,20)(H,19,22,23)
InChIKeyCAHWTZXTEVZQAL-UHFFFAOYSA-N
XLogP1.32
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide?
The IUPAC name of 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide (CID 11544054) is 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide.
What is the SMILES notation for 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide?
The canonical SMILES for 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide is O=C(Cc1ccccc1)Nc1cccc2c1C(=O)C(=O)NC2=O.
What is the InChIKey of 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide?
The InChIKey is CAHWTZXTEVZQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-13(9-10-5-2-1-3-6-10)18-12-8-4-7-11-14(12)15(21)17(23)19-16(11)22/h1-8H,9H2,(H,18,20)(H,19,22,23).
What are the key properties of 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide?
2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide has a molecular weight of 308.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(1,3,4-trioxoisoquinolin-5-yl)acetamide is sourced from PubChem (CID 11544054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).