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

C11H7ClN2O4 — CID 11572524

IUPAC2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide
SMILESO=C(CCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C11H7ClN2O4/c12-4-8(15)13-5-1-2-6-7(3-5)9(16)11(18)14-10(6)17/h1-3H,4H2,(H,13,15)(H,14,17,18)
InChIKeyABLPSEBOBPAQGC-UHFFFAOYSA-N
MW266.64 g/mol
LogP0.32
Rot. Bonds2

About 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide

2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide (PubChem CID 11572524) has the molecular formula C11H7ClN2O4 and a molecular weight of 266.64 g/mol. Its IUPAC name is 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide
PubChem CID11572524
Molecular FormulaC11H7ClN2O4
Molecular Weight266.64 g/mol
Exact Mass266.01
IUPAC Name2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide
SMILESO=C(CCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C11H7ClN2O4/c12-4-8(15)13-5-1-2-6-7(3-5)9(16)11(18)14-10(6)17/h1-3H,4H2,(H,13,15)(H,14,17,18)
InChIKeyABLPSEBOBPAQGC-UHFFFAOYSA-N
XLogP0.32
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 50.32
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 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide?
The IUPAC name of 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide (CID 11572524) is 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide?
The canonical SMILES for 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide is O=C(CCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide?
The InChIKey is ABLPSEBOBPAQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4/c12-4-8(15)13-5-1-2-6-7(3-5)9(16)11(18)14-10(6)17/h1-3H,4H2,(H,13,15)(H,14,17,18).
What are the key properties of 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide?
2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide has a molecular weight of 266.64 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)acetamide is sourced from PubChem (CID 11572524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).