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

C12H14NO4- — CID 167333149

IUPAC3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate
SMILESCC(CN1C(=O)C2=C(CCCC2)C1=O)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c1-7(12(16)17)6-13-10(14)8-4-2-3-5-9(8)11(13)15/h7H,2-6H2,1H3,(H,16,17)/p-1
InChIKeyBAXCFJCIHFYSNV-UHFFFAOYSA-M
MW236.25 g/mol
LogP-0.39
Rot. Bonds3

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

3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate (PubChem CID 167333149) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Name3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate
PubChem CID167333149
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate
SMILESCC(CN1C(=O)C2=C(CCCC2)C1=O)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c1-7(12(16)17)6-13-10(14)8-4-2-3-5-9(8)11(13)15/h7H,2-6H2,1H3,(H,16,17)/p-1
InChIKeyBAXCFJCIHFYSNV-UHFFFAOYSA-M
XLogP-0.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate?
The IUPAC name of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate (CID 167333149) is 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate.
What is the SMILES notation for 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate?
The canonical SMILES for 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate is CC(CN1C(=O)C2=C(CCCC2)C1=O)C(=O)[O-].
What is the InChIKey of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate?
The InChIKey is BAXCFJCIHFYSNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO4/c1-7(12(16)17)6-13-10(14)8-4-2-3-5-9(8)11(13)15/h7H,2-6H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate?
3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate has a molecular weight of 236.25 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanoate is sourced from PubChem (CID 167333149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).