5-iodo-1-methylindole-2,3-dione

C9H6INO2 — CID 515949

IUPAC5-iodo-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(I)ccc21
InChIInChI=1S/C9H6INO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
InChIKeyFVRVCKWJOSBBDD-UHFFFAOYSA-N
MW287.06 g/mol
LogP1.45
Rot. Bonds

About 5-iodo-1-methylindole-2,3-dione

5-iodo-1-methylindole-2,3-dione (PubChem CID 515949) has the molecular formula C9H6INO2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 5-iodo-1-methylindole-2,3-dione.

Molecular Properties

Compound Name5-iodo-1-methylindole-2,3-dione
PubChem CID515949
Molecular FormulaC9H6INO2
Molecular Weight287.06 g/mol
Exact Mass286.94
IUPAC Name5-iodo-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(I)ccc21
InChIInChI=1S/C9H6INO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
InChIKeyFVRVCKWJOSBBDD-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methylindole-2,3-dione?
The IUPAC name of 5-iodo-1-methylindole-2,3-dione (CID 515949) is 5-iodo-1-methylindole-2,3-dione.
What is the SMILES notation for 5-iodo-1-methylindole-2,3-dione?
The canonical SMILES for 5-iodo-1-methylindole-2,3-dione is CN1C(=O)C(=O)c2cc(I)ccc21.
What is the InChIKey of 5-iodo-1-methylindole-2,3-dione?
The InChIKey is FVRVCKWJOSBBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3.
What are the key properties of 5-iodo-1-methylindole-2,3-dione?
5-iodo-1-methylindole-2,3-dione has a molecular weight of 287.06 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methylindole-2,3-dione is sourced from PubChem (CID 515949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).