cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C12H12N2O4 — CID 46794372

IUPACcyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESN#CCOC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H12N2O4/c13-5-6-18-10(15)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-2,8-9H,3-4,6-7H2
InChIKeyGTBNCNPLHQTEIL-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.00
Rot. Bonds3

About cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 46794372) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Namecyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID46794372
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namecyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESN#CCOC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C12H12N2O4/c13-5-6-18-10(15)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-2,8-9H,3-4,6-7H2
InChIKeyGTBNCNPLHQTEIL-UHFFFAOYSA-N
XLogP0.00
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 46794372) is cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is N#CCOC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is GTBNCNPLHQTEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-5-6-18-10(15)7-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-2,8-9H,3-4,6-7H2.
What are the key properties of cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 248.24 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46794372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).