5-bromo-3-methylindol-2-one

C9H6BrNO — CID 22019376

IUPAC5-bromo-3-methylindol-2-one
SMILESCC1=c2cc(Br)ccc2=NC1=O
InChIInChI=1S/C9H6BrNO/c1-5-7-4-6(10)2-3-8(7)11-9(5)12/h2-4H,1H3
InChIKeyWQBCJRVYZNNNJP-UHFFFAOYSA-N
MW224.06 g/mol
LogP0.78
Rot. Bonds

About 5-bromo-3-methylindol-2-one

5-bromo-3-methylindol-2-one (PubChem CID 22019376) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 5-bromo-3-methylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-methylindol-2-one
PubChem CID22019376
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name5-bromo-3-methylindol-2-one
SMILESCC1=c2cc(Br)ccc2=NC1=O
InChIInChI=1S/C9H6BrNO/c1-5-7-4-6(10)2-3-8(7)11-9(5)12/h2-4H,1H3
InChIKeyWQBCJRVYZNNNJP-UHFFFAOYSA-N
XLogP0.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methylindol-2-one?
The IUPAC name of 5-bromo-3-methylindol-2-one (CID 22019376) is 5-bromo-3-methylindol-2-one.
What is the SMILES notation for 5-bromo-3-methylindol-2-one?
The canonical SMILES for 5-bromo-3-methylindol-2-one is CC1=c2cc(Br)ccc2=NC1=O.
What is the InChIKey of 5-bromo-3-methylindol-2-one?
The InChIKey is WQBCJRVYZNNNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c1-5-7-4-6(10)2-3-8(7)11-9(5)12/h2-4H,1H3.
What are the key properties of 5-bromo-3-methylindol-2-one?
5-bromo-3-methylindol-2-one has a molecular weight of 224.06 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methylindol-2-one is sourced from PubChem (CID 22019376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).