methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate

C11H9NO6 — CID 11368729

IUPACmethyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2cc(O)c(O)cc2C1=O
InChIInChI=1S/C11H9NO6/c1-18-9(15)4-12-10(16)5-2-7(13)8(14)3-6(5)11(12)17/h2-3,13-14H,4H2,1H3
InChIKeyWHPNRDFEYODANQ-UHFFFAOYSA-N
MW251.19 g/mol
LogP-0.13
Rot. Bonds2

About methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate

methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 11368729) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate
PubChem CID11368729
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Namemethyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2cc(O)c(O)cc2C1=O
InChIInChI=1S/C11H9NO6/c1-18-9(15)4-12-10(16)5-2-7(13)8(14)3-6(5)11(12)17/h2-3,13-14H,4H2,1H3
InChIKeyWHPNRDFEYODANQ-UHFFFAOYSA-N
XLogP-0.13
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate (CID 11368729) is methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate is COC(=O)CN1C(=O)c2cc(O)c(O)cc2C1=O.
What is the InChIKey of methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is WHPNRDFEYODANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-18-9(15)4-12-10(16)5-2-7(13)8(14)3-6(5)11(12)17/h2-3,13-14H,4H2,1H3.
What are the key properties of methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate?
methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 251.19 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 11368729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).