5,6-dihydroxy-2-methoxyisoindole-1,3-dione

C9H7NO5 — CID 118461175

IUPAC5,6-dihydroxy-2-methoxyisoindole-1,3-dione
SMILESCON1C(=O)c2cc(O)c(O)cc2C1=O
InChIInChI=1S/C9H7NO5/c1-15-10-8(13)4-2-6(11)7(12)3-5(4)9(10)14/h2-3,11-12H,1H3
InChIKeyNNITTZRXYYCYGW-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.26
Rot. Bonds1

About 5,6-dihydroxy-2-methoxyisoindole-1,3-dione

5,6-dihydroxy-2-methoxyisoindole-1,3-dione (PubChem CID 118461175) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 5,6-dihydroxy-2-methoxyisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dihydroxy-2-methoxyisoindole-1,3-dione
PubChem CID118461175
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name5,6-dihydroxy-2-methoxyisoindole-1,3-dione
SMILESCON1C(=O)c2cc(O)c(O)cc2C1=O
InChIInChI=1S/C9H7NO5/c1-15-10-8(13)4-2-6(11)7(12)3-5(4)9(10)14/h2-3,11-12H,1H3
InChIKeyNNITTZRXYYCYGW-UHFFFAOYSA-N
XLogP0.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5,6-dihydroxy-2-methoxyisoindole-1,3-dione?
The IUPAC name of 5,6-dihydroxy-2-methoxyisoindole-1,3-dione (CID 118461175) is 5,6-dihydroxy-2-methoxyisoindole-1,3-dione.
What is the SMILES notation for 5,6-dihydroxy-2-methoxyisoindole-1,3-dione?
The canonical SMILES for 5,6-dihydroxy-2-methoxyisoindole-1,3-dione is CON1C(=O)c2cc(O)c(O)cc2C1=O.
What is the InChIKey of 5,6-dihydroxy-2-methoxyisoindole-1,3-dione?
The InChIKey is NNITTZRXYYCYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c1-15-10-8(13)4-2-6(11)7(12)3-5(4)9(10)14/h2-3,11-12H,1H3.
What are the key properties of 5,6-dihydroxy-2-methoxyisoindole-1,3-dione?
5,6-dihydroxy-2-methoxyisoindole-1,3-dione has a molecular weight of 209.16 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-methoxyisoindole-1,3-dione is sourced from PubChem (CID 118461175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).