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

C16H9ClN2O4 — CID 58662497

IUPAC4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESO=C1NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C16H9ClN2O4/c17-9-3-1-8(2-4-9)14(21)18-10-5-6-11-12(7-10)13(20)16(23)19-15(11)22/h1-7H,(H,18,21)(H,19,22,23)
InChIKeySVQYOPGRHNBYIO-UHFFFAOYSA-N
MW328.71 g/mol
LogP2.05
Rot. Bonds2

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

4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (PubChem CID 58662497) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
PubChem CID58662497
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESO=C1NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C16H9ClN2O4/c17-9-3-1-8(2-4-9)14(21)18-10-5-6-11-12(7-10)13(20)16(23)19-15(11)22/h1-7H,(H,18,21)(H,19,22,23)
InChIKeySVQYOPGRHNBYIO-UHFFFAOYSA-N
XLogP2.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 52.05
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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Related Compounds

4-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662519
N-(1,3-dioxoisoindol-5-yl)-4-phenylbenzamide
CID 2953655
2-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662492
N-(1,3-dioxoisoindol-5-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 28834338
[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
CID 4048166
4-chloro-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 18571351
N-(4-chlorophenyl)-9-oxofluorene-2-carboxamide
CID 42064363
2-[(4-chlorophenyl)sulfonylamino]-N-(1,3-dioxoisoindol-5-yl)benzamide
CID 44898443
N-(3-acetamido-4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 99804576
N-(1,3-dioxoisoindol-5-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993145
2-fluoro-N-(1,3,4-trioxoisoquinolin-7-yl)benzamide
CID 58662508
1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 22001655

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The IUPAC name of 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (CID 58662497) is 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The canonical SMILES for 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is O=C1NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The InChIKey is SVQYOPGRHNBYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-9-3-1-8(2-4-9)14(21)18-10-5-6-11-12(7-10)13(20)16(23)19-15(11)22/h1-7H,(H,18,21)(H,19,22,23).
What are the key properties of 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide has a molecular weight of 328.71 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is sourced from PubChem (CID 58662497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).