(3S)-3,5-dibromo-2,3-dihydroinden-1-one

C9H6Br2O — CID 86326332

IUPAC(3S)-3,5-dibromo-2,3-dihydroinden-1-one
SMILESO=C1C[C@H](Br)c2cc(Br)ccc21
InChIInChI=1S/C9H6Br2O/c10-5-1-2-6-7(3-5)8(11)4-9(6)12/h1-3,8H,4H2/t8-/m0/s1
InChIKeyOLNNZDYJEWDYSL-QMMMGPOBSA-N
MW289.95 g/mol
LogP3.47
Rot. Bonds

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

(3S)-3,5-dibromo-2,3-dihydroinden-1-one (PubChem CID 86326332) has the molecular formula C9H6Br2O and a molecular weight of 289.95 g/mol. Its IUPAC name is (3S)-3,5-dibromo-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-3,5-dibromo-2,3-dihydroinden-1-one
PubChem CID86326332
Molecular FormulaC9H6Br2O
Molecular Weight289.95 g/mol
Exact Mass287.88
IUPAC Name(3S)-3,5-dibromo-2,3-dihydroinden-1-one
SMILESO=C1C[C@H](Br)c2cc(Br)ccc21
InChIInChI=1S/C9H6Br2O/c10-5-1-2-6-7(3-5)8(11)4-9(6)12/h1-3,8H,4H2/t8-/m0/s1
InChIKeyOLNNZDYJEWDYSL-QMMMGPOBSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.95
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one
CID 101421122
3-bromo-2,3-dihydroinden-1-one
CID 11745912
(3R)-5-bromo-3-(4-fluorophenyl)-2,3-dihydroinden-1-one
CID 125481529
N-[(1S)-6-bromo-3-oxo-1,2-dihydroinden-1-yl]acetamide
CID 91358406
7-bromo-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114673081
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
(8R,10R)-5,13-dibromo-8,10-dimethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 163273815
5-bromo-2,3-dihydroinden-1-one
CID 161015201
6-bromo-2-(2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 58424087
(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
CID 146160555
(2S)-5-bromo-2-hydroxy-2,3-dihydroinden-1-one
CID 58687126
(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
CID 86314575

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dibromo-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-3,5-dibromo-2,3-dihydroinden-1-one (CID 86326332) is (3S)-3,5-dibromo-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-3,5-dibromo-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-3,5-dibromo-2,3-dihydroinden-1-one is O=C1C[C@H](Br)c2cc(Br)ccc21.
What is the InChIKey of (3S)-3,5-dibromo-2,3-dihydroinden-1-one?
The InChIKey is OLNNZDYJEWDYSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H6Br2O/c10-5-1-2-6-7(3-5)8(11)4-9(6)12/h1-3,8H,4H2/t8-/m0/s1.
What are the key properties of (3S)-3,5-dibromo-2,3-dihydroinden-1-one?
(3S)-3,5-dibromo-2,3-dihydroinden-1-one has a molecular weight of 289.95 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dibromo-2,3-dihydroinden-1-one is sourced from PubChem (CID 86326332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).