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

C12H10N2O4 — CID 11565014

IUPACN-(1,3,4-trioxoisoquinolin-6-yl)propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C12H10N2O4/c1-2-9(15)13-6-3-4-7-8(5-6)10(16)12(18)14-11(7)17/h3-5H,2H2,1H3,(H,13,15)(H,14,17,18)
InChIKeyJMNSLJOYNJARAF-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.49
Rot. Bonds2

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

N-(1,3,4-trioxoisoquinolin-6-yl)propanamide (PubChem CID 11565014) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is N-(1,3,4-trioxoisoquinolin-6-yl)propanamide.

Molecular Properties

Compound NameN-(1,3,4-trioxoisoquinolin-6-yl)propanamide
PubChem CID11565014
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC NameN-(1,3,4-trioxoisoquinolin-6-yl)propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C12H10N2O4/c1-2-9(15)13-6-3-4-7-8(5-6)10(16)12(18)14-11(7)17/h3-5H,2H2,1H3,(H,13,15)(H,14,17,18)
InChIKeyJMNSLJOYNJARAF-UHFFFAOYSA-N
XLogP0.49
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.49
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-6-yl)propanamide?
The IUPAC name of N-(1,3,4-trioxoisoquinolin-6-yl)propanamide (CID 11565014) is N-(1,3,4-trioxoisoquinolin-6-yl)propanamide.
What is the SMILES notation for N-(1,3,4-trioxoisoquinolin-6-yl)propanamide?
The canonical SMILES for N-(1,3,4-trioxoisoquinolin-6-yl)propanamide is CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of N-(1,3,4-trioxoisoquinolin-6-yl)propanamide?
The InChIKey is JMNSLJOYNJARAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-2-9(15)13-6-3-4-7-8(5-6)10(16)12(18)14-11(7)17/h3-5H,2H2,1H3,(H,13,15)(H,14,17,18).
What are the key properties of N-(1,3,4-trioxoisoquinolin-6-yl)propanamide?
N-(1,3,4-trioxoisoquinolin-6-yl)propanamide has a molecular weight of 246.22 g/mol, XLogP of 0.49, 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-6-yl)propanamide is sourced from PubChem (CID 11565014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).