6-bromo-1-methylindole-2,3-dione;ethane

C15H24BrNO2 — CID 144701236

IUPAC6-bromo-1-methylindole-2,3-dione;ethane
SMILESCC.CC.CC.CN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H6BrNO2.3C2H6/c1-11-7-4-5(10)2-3-6(7)8(12)9(11)13;3*1-2/h2-4H,1H3;3*1-2H3
InChIKeyKLHYSQKGFMSGFD-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.69
Rot. Bonds

About 6-bromo-1-methylindole-2,3-dione;ethane

6-bromo-1-methylindole-2,3-dione;ethane (PubChem CID 144701236) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 6-bromo-1-methylindole-2,3-dione;ethane.

Molecular Properties

Compound Name6-bromo-1-methylindole-2,3-dione;ethane
PubChem CID144701236
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name6-bromo-1-methylindole-2,3-dione;ethane
SMILESCC.CC.CC.CN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H6BrNO2.3C2H6/c1-11-7-4-5(10)2-3-6(7)8(12)9(11)13;3*1-2/h2-4H,1H3;3*1-2H3
InChIKeyKLHYSQKGFMSGFD-UHFFFAOYSA-N
XLogP4.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.69
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 6-bromo-1-methylindole-2,3-dione;ethane?
The IUPAC name of 6-bromo-1-methylindole-2,3-dione;ethane (CID 144701236) is 6-bromo-1-methylindole-2,3-dione;ethane.
What is the SMILES notation for 6-bromo-1-methylindole-2,3-dione;ethane?
The canonical SMILES for 6-bromo-1-methylindole-2,3-dione;ethane is CC.CC.CC.CN1C(=O)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-methylindole-2,3-dione;ethane?
The InChIKey is KLHYSQKGFMSGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2.3C2H6/c1-11-7-4-5(10)2-3-6(7)8(12)9(11)13;3*1-2/h2-4H,1H3;3*1-2H3.
What are the key properties of 6-bromo-1-methylindole-2,3-dione;ethane?
6-bromo-1-methylindole-2,3-dione;ethane has a molecular weight of 330.27 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methylindole-2,3-dione;ethane is sourced from PubChem (CID 144701236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).