3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione

C9H9NO3 — CID 10058093

IUPAC3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione
SMILESCC1NC2=CC(=O)C(=O)C=C2C1O
InChIInChI=1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9-10,13H,1H3
InChIKeyYBPMCCOATBHOIY-UHFFFAOYSA-N
MW179.17 g/mol
LogP-0.70
Rot. Bonds

About 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione

3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione (PubChem CID 10058093) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione
PubChem CID10058093
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione
SMILESCC1NC2=CC(=O)C(=O)C=C2C1O
InChIInChI=1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9-10,13H,1H3
InChIKeyYBPMCCOATBHOIY-UHFFFAOYSA-N
XLogP-0.70
TPSA66.40 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 ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
The IUPAC name of 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione (CID 10058093) is 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione.
What is the SMILES notation for 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
The canonical SMILES for 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione is CC1NC2=CC(=O)C(=O)C=C2C1O.
What is the InChIKey of 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
The InChIKey is YBPMCCOATBHOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9-10,13H,1H3.
What are the key properties of 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione?
3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione has a molecular weight of 179.17 g/mol, XLogP of -0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2,3-dihydro-1H-indole-5,6-dione is sourced from PubChem (CID 10058093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).