5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione

C9H8BrNO2 — CID 141481963

IUPAC5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2CC(Br)=CC=C21
InChIInChI=1S/C9H8BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-3,6H,4H2,1H3
InChIKeyCHOVCLXZSBGPKL-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.21
Rot. Bonds

About 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione

5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione (PubChem CID 141481963) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione
PubChem CID141481963
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2CC(Br)=CC=C21
InChIInChI=1S/C9H8BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-3,6H,4H2,1H3
InChIKeyCHOVCLXZSBGPKL-UHFFFAOYSA-N
XLogP1.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.21
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 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione?
The IUPAC name of 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione (CID 141481963) is 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione?
The canonical SMILES for 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione is CN1C(=O)C(=O)C2CC(Br)=CC=C21.
What is the InChIKey of 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione?
The InChIKey is CHOVCLXZSBGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-3,6H,4H2,1H3.
What are the key properties of 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione?
5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione has a molecular weight of 242.07 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3a,4-dihydroindole-2,3-dione is sourced from PubChem (CID 141481963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).