methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate

C11H13NO4 — CID 7353834

IUPACmethyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C11H13NO4/c1-16-9(13)6-12-10(14)7-4-2-3-5-8(7)11(12)15/h2-6H2,1H3
InChIKeyRDEOTYYCRAELKL-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.40
Rot. Bonds2

About methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate

methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate (PubChem CID 7353834) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate
PubChem CID7353834
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C11H13NO4/c1-16-9(13)6-12-10(14)7-4-2-3-5-8(7)11(12)15/h2-6H2,1H3
InChIKeyRDEOTYYCRAELKL-UHFFFAOYSA-N
XLogP0.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate
CID 11368729
methyl 2-(2,4,5-trioxoimidazolidin-1-yl)acetate
CID 43153893
methyl 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetate
CID 114512851
2-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 10712328
methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate
CID 117061646
methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 3164174
methyl 2-(4-chloro-2,3-dioxoindol-1-yl)acetate
CID 61359306
(2-methoxy-2-oxoethyl) 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
CID 13285937
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250
methyl 2-(2,4,5-trioxo-3-phenylimidazolidin-1-yl)acetate
CID 131843957
methyl 2-(2,3-dioxopiperazin-1-yl)acetate
CID 45115681
methyl 2-(6-chloro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetate
CID 53360126

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate (CID 7353834) is methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate is COC(=O)CN1C(=O)C2=C(CCCC2)C1=O.
What is the InChIKey of methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate?
The InChIKey is RDEOTYYCRAELKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-9(13)6-12-10(14)7-4-2-3-5-8(7)11(12)15/h2-6H2,1H3.
What are the key properties of methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate?
methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate has a molecular weight of 223.23 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 7353834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).