5,6-dihydroxy-1-methyl-2H-indol-3-one

C9H9NO3 — CID 12556

IUPAC5,6-dihydroxy-1-methyl-2H-indol-3-one
SMILESCN1CC(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,11-12H,4H2,1H3
InChIKeyFRBBSLWYVVQVSY-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.73
Rot. Bonds

About 5,6-dihydroxy-1-methyl-2H-indol-3-one

5,6-dihydroxy-1-methyl-2H-indol-3-one (PubChem CID 12556) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 5,6-dihydroxy-1-methyl-2H-indol-3-one.

Molecular Properties

Compound Name5,6-dihydroxy-1-methyl-2H-indol-3-one
PubChem CID12556
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name5,6-dihydroxy-1-methyl-2H-indol-3-one
SMILESCN1CC(=O)c2cc(O)c(O)cc21
InChIInChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,11-12H,4H2,1H3
InChIKeyFRBBSLWYVVQVSY-UHFFFAOYSA-N
XLogP0.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-1-methyl-2H-indol-3-one?
The IUPAC name of 5,6-dihydroxy-1-methyl-2H-indol-3-one (CID 12556) is 5,6-dihydroxy-1-methyl-2H-indol-3-one.
What is the SMILES notation for 5,6-dihydroxy-1-methyl-2H-indol-3-one?
The canonical SMILES for 5,6-dihydroxy-1-methyl-2H-indol-3-one is CN1CC(=O)c2cc(O)c(O)cc21.
What is the InChIKey of 5,6-dihydroxy-1-methyl-2H-indol-3-one?
The InChIKey is FRBBSLWYVVQVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,11-12H,4H2,1H3.
What are the key properties of 5,6-dihydroxy-1-methyl-2H-indol-3-one?
5,6-dihydroxy-1-methyl-2H-indol-3-one has a molecular weight of 179.17 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-1-methyl-2H-indol-3-one is sourced from PubChem (CID 12556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).