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

C12H9ClN2O4 — CID 11543714

IUPAC3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide
SMILESO=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C12H9ClN2O4/c13-4-3-9(16)14-6-1-2-7-8(5-6)10(17)12(19)15-11(7)18/h1-2,5H,3-4H2,(H,14,16)(H,15,18,19)
InChIKeyXNELIBGPKZNEOG-UHFFFAOYSA-N
MW280.67 g/mol
LogP0.71
Rot. Bonds3

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

3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide (PubChem CID 11543714) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide
PubChem CID11543714
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide
SMILESO=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C12H9ClN2O4/c13-4-3-9(16)14-6-1-2-7-8(5-6)10(17)12(19)15-11(7)18/h1-2,5H,3-4H2,(H,14,16)(H,15,18,19)
InChIKeyXNELIBGPKZNEOG-UHFFFAOYSA-N
XLogP0.71
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide?
The IUPAC name of 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide (CID 11543714) is 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide?
The canonical SMILES for 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide is O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide?
The InChIKey is XNELIBGPKZNEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-4-3-9(16)14-6-1-2-7-8(5-6)10(17)12(19)15-11(7)18/h1-2,5H,3-4H2,(H,14,16)(H,15,18,19).
What are the key properties of 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide?
3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide has a molecular weight of 280.67 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)propanamide is sourced from PubChem (CID 11543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).