4-methyl-1H-indole-2,3-dione

C9H7NO2 — CID 583906

IUPAC4-methyl-1H-indole-2,3-dione
SMILESCc1cccc2c1C(=O)C(=O)N2
InChIInChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)8(11)9(12)10-6/h2-4H,1H3,(H,10,11,12)
InChIKeyKDICASSDSSYKMK-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.13
Rot. Bonds

About 4-methyl-1H-indole-2,3-dione

4-methyl-1H-indole-2,3-dione (PubChem CID 583906) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-methyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name4-methyl-1H-indole-2,3-dione
PubChem CID583906
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4-methyl-1H-indole-2,3-dione
SMILESCc1cccc2c1C(=O)C(=O)N2
InChIInChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)8(11)9(12)10-6/h2-4H,1H3,(H,10,11,12)
InChIKeyKDICASSDSSYKMK-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1H-indole-2,3-dione?
The IUPAC name of 4-methyl-1H-indole-2,3-dione (CID 583906) is 4-methyl-1H-indole-2,3-dione.
What is the SMILES notation for 4-methyl-1H-indole-2,3-dione?
The canonical SMILES for 4-methyl-1H-indole-2,3-dione is Cc1cccc2c1C(=O)C(=O)N2.
What is the InChIKey of 4-methyl-1H-indole-2,3-dione?
The InChIKey is KDICASSDSSYKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)8(11)9(12)10-6/h2-4H,1H3,(H,10,11,12).
What are the key properties of 4-methyl-1H-indole-2,3-dione?
4-methyl-1H-indole-2,3-dione has a molecular weight of 161.16 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1H-indole-2,3-dione is sourced from PubChem (CID 583906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).