(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one

C10H9BrO — CID 177205826

IUPAC(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C[C@H](Br)C2=O
InChIInChI=1S/C10H9BrO/c1-6-2-3-8-7(4-6)5-9(11)10(8)12/h2-4,9H,5H2,1H3/t9-/m0/s1
InChIKeyLUUMIYKKTVTWOO-VIFPVBQESA-N
MW225.09 g/mol
LogP2.50
Rot. Bonds

About (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one

(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one (PubChem CID 177205826) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one
PubChem CID177205826
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one
SMILESCc1ccc2c(c1)C[C@H](Br)C2=O
InChIInChI=1S/C10H9BrO/c1-6-2-3-8-7(4-6)5-9(11)10(8)12/h2-4,9H,5H2,1H3/t9-/m0/s1
InChIKeyLUUMIYKKTVTWOO-VIFPVBQESA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-bromo-5-fluoro-2,3-dihydroinden-1-one
CID 86313607
(2R)-2-bromo-5-chloro-2,3-dihydroinden-1-one
CID 177207093
2-bromo-5-hydroxy-2,3-dihydroinden-1-one
CID 71600332
5-methyl-2-propyl-2,3-dihydroinden-1-one
CID 102386664
ethyl 2-(2-bromo-1-oxo-2,3-dihydroinden-5-yl)acetate
CID 18790671
2-[2-(dimethylamino)ethyl]-5-methyl-2,3-dihydroinden-1-one
CID 11009402
2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]butanoic acid
CID 70243642
2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one
CID 82024141
2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 166474739
2-bromo-6-fluoro-2,3-dihydroinden-1-one
CID 11031642
6-bromo-6,7-dihydrocyclopenta[c]pyridin-5-one
CID 58717473
2-[(2-bromo-1-oxo-2,3-dihydroinden-5-yl)oxy]acetate
CID 18471042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one (CID 177205826) is (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one is Cc1ccc2c(c1)C[C@H](Br)C2=O.
What is the InChIKey of (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one?
The InChIKey is LUUMIYKKTVTWOO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9BrO/c1-6-2-3-8-7(4-6)5-9(11)10(8)12/h2-4,9H,5H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one?
(2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one has a molecular weight of 225.09 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-5-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 177205826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).