N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide

C13H12N2O4 — CID 68690731

IUPACN-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide
SMILESCOC=C1C(=O)NC(=O)c2ccc(NC(C)=O)cc21
InChIInChI=1S/C13H12N2O4/c1-7(16)14-8-3-4-9-10(5-8)11(6-19-2)13(18)15-12(9)17/h3-6H,1-2H3,(H,14,16)(H,15,17,18)
InChIKeyLSAKAPBREHANJX-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.90
Rot. Bonds2

About N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide

N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide (PubChem CID 68690731) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide
PubChem CID68690731
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC NameN-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide
SMILESCOC=C1C(=O)NC(=O)c2ccc(NC(C)=O)cc21
InChIInChI=1S/C13H12N2O4/c1-7(16)14-8-3-4-9-10(5-8)11(6-19-2)13(18)15-12(9)17/h3-6H,1-2H3,(H,14,16)(H,15,17,18)
InChIKeyLSAKAPBREHANJX-UHFFFAOYSA-N
XLogP0.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide?
The IUPAC name of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide (CID 68690731) is N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide.
What is the SMILES notation for N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide?
The canonical SMILES for N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide is COC=C1C(=O)NC(=O)c2ccc(NC(C)=O)cc21.
What is the InChIKey of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide?
The InChIKey is LSAKAPBREHANJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7(16)14-8-3-4-9-10(5-8)11(6-19-2)13(18)15-12(9)17/h3-6H,1-2H3,(H,14,16)(H,15,17,18).
What are the key properties of N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide?
N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide has a molecular weight of 260.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide is sourced from PubChem (CID 68690731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).