N-(1,3,4-trioxoisoquinolin-5-yl)benzamide

C16H10N2O4 — CID 11652262

IUPACN-(1,3,4-trioxoisoquinolin-5-yl)benzamide
SMILESO=C1NC(=O)c2cccc(NC(=O)c3ccccc3)c2C1=O
InChIInChI=1S/C16H10N2O4/c19-13-12-10(15(21)18-16(13)22)7-4-8-11(12)17-14(20)9-5-2-1-3-6-9/h1-8H,(H,17,20)(H,18,21,22)
InChIKeyWXTWECMQVXQLNG-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.39
Rot. Bonds2

About N-(1,3,4-trioxoisoquinolin-5-yl)benzamide

N-(1,3,4-trioxoisoquinolin-5-yl)benzamide (PubChem CID 11652262) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is N-(1,3,4-trioxoisoquinolin-5-yl)benzamide.

Molecular Properties

Compound NameN-(1,3,4-trioxoisoquinolin-5-yl)benzamide
PubChem CID11652262
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC NameN-(1,3,4-trioxoisoquinolin-5-yl)benzamide
SMILESO=C1NC(=O)c2cccc(NC(=O)c3ccccc3)c2C1=O
InChIInChI=1S/C16H10N2O4/c19-13-12-10(15(21)18-16(13)22)7-4-8-11(12)17-14(20)9-5-2-1-3-6-9/h1-8H,(H,17,20)(H,18,21,22)
InChIKeyWXTWECMQVXQLNG-UHFFFAOYSA-N
XLogP1.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.39
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 N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
The IUPAC name of N-(1,3,4-trioxoisoquinolin-5-yl)benzamide (CID 11652262) is N-(1,3,4-trioxoisoquinolin-5-yl)benzamide.
What is the SMILES notation for N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
The canonical SMILES for N-(1,3,4-trioxoisoquinolin-5-yl)benzamide is O=C1NC(=O)c2cccc(NC(=O)c3ccccc3)c2C1=O.
What is the InChIKey of N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
The InChIKey is WXTWECMQVXQLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-13-12-10(15(21)18-16(13)22)7-4-8-11(12)17-14(20)9-5-2-1-3-6-9/h1-8H,(H,17,20)(H,18,21,22).
What are the key properties of N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
N-(1,3,4-trioxoisoquinolin-5-yl)benzamide has a molecular weight of 294.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trioxoisoquinolin-5-yl)benzamide is sourced from PubChem (CID 11652262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).