2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide

C12H11ClN2O3 — CID 11777725

IUPAC2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide
SMILESCN1C(=O)c2ccc(Cl)cc2C(CC(N)=O)C1=O
InChIInChI=1S/C12H11ClN2O3/c1-15-11(17)7-3-2-6(13)4-8(7)9(12(15)18)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)
InChIKeyUXESSZMQNOXLRX-UHFFFAOYSA-N
MW266.68 g/mol
LogP0.91
Rot. Bonds2

About 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide

2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide (PubChem CID 11777725) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide
PubChem CID11777725
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide
SMILESCN1C(=O)c2ccc(Cl)cc2C(CC(N)=O)C1=O
InChIInChI=1S/C12H11ClN2O3/c1-15-11(17)7-3-2-6(13)4-8(7)9(12(15)18)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)
InChIKeyUXESSZMQNOXLRX-UHFFFAOYSA-N
XLogP0.91
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide?
The IUPAC name of 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide (CID 11777725) is 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide?
The canonical SMILES for 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide is CN1C(=O)c2ccc(Cl)cc2C(CC(N)=O)C1=O.
What is the InChIKey of 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide?
The InChIKey is UXESSZMQNOXLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-15-11(17)7-3-2-6(13)4-8(7)9(12(15)18)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16).
What are the key properties of 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide?
2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide has a molecular weight of 266.68 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetamide is sourced from PubChem (CID 11777725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).