1,7-dimethylindole-2,3-dione

C10H9NO2 — CID 4730265

IUPAC1,7-dimethylindole-2,3-dione
SMILESCc1cccc2c1N(C)C(=O)C2=O
InChIInChI=1S/C10H9NO2/c1-6-4-3-5-7-8(6)11(2)10(13)9(7)12/h3-5H,1-2H3
InChIKeyUVIBNQOZLYICJH-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.15
Rot. Bonds

About 1,7-dimethylindole-2,3-dione

1,7-dimethylindole-2,3-dione (PubChem CID 4730265) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1,7-dimethylindole-2,3-dione
PubChem CID4730265
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name1,7-dimethylindole-2,3-dione
SMILESCc1cccc2c1N(C)C(=O)C2=O
InChIInChI=1S/C10H9NO2/c1-6-4-3-5-7-8(6)11(2)10(13)9(7)12/h3-5H,1-2H3
InChIKeyUVIBNQOZLYICJH-UHFFFAOYSA-N
XLogP1.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.15
H-Bond Donors ≤ 50
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 1,7-dimethylindole-2,3-dione?
The IUPAC name of 1,7-dimethylindole-2,3-dione (CID 4730265) is 1,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1,7-dimethylindole-2,3-dione?
The canonical SMILES for 1,7-dimethylindole-2,3-dione is Cc1cccc2c1N(C)C(=O)C2=O.
What is the InChIKey of 1,7-dimethylindole-2,3-dione?
The InChIKey is UVIBNQOZLYICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-6-4-3-5-7-8(6)11(2)10(13)9(7)12/h3-5H,1-2H3.
What are the key properties of 1,7-dimethylindole-2,3-dione?
1,7-dimethylindole-2,3-dione has a molecular weight of 175.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethylindole-2,3-dione is sourced from PubChem (CID 4730265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).