2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one

C12H13BrO — CID 82024141

IUPAC2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)C(Br)C2
InChIInChI=1S/C12H13BrO/c1-7(2)8-3-4-9-6-11(13)12(14)10(9)5-8/h3-5,7,11H,6H2,1-2H3
InChIKeyPLANHISVJAOWIM-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.31
Rot. Bonds1

About 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one

2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one (PubChem CID 82024141) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one
PubChem CID82024141
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)C(Br)C2
InChIInChI=1S/C12H13BrO/c1-7(2)8-3-4-9-6-11(13)12(14)10(9)5-8/h3-5,7,11H,6H2,1-2H3
InChIKeyPLANHISVJAOWIM-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.31
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

2-bromo-6-fluoro-2,3-dihydroinden-1-one
CID 11031642
(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one
CID 67714279
2-methylidene-7-propan-2-yl-3,4-dihydronaphthalen-1-one
CID 82277850
3-methyl-7-propan-2-yl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82887302
1-bromo-2-methyl-6-propan-2-yl-2,3-dihydro-1H-indene
CID 79726786
6-propan-2-yl-1H-isothiochromen-4-one
CID 82888792
ethane;2-methyl-6-propan-2-yl-3H-isoindol-1-one
CID 164902233
6-propan-2-ylspiro[2H-indene-3,1'-cyclopropane]-1-one
CID 83753374
(2R)-2-bromo-5-chloro-2,3-dihydroinden-1-one
CID 177207093
2-bromo-5-hydroxy-2,3-dihydroinden-1-one
CID 71600332
(2S)-5-propan-2-yl-2,3-dihydro-1H-indene-2-carbaldehyde
CID 101391660
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one?
The IUPAC name of 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one (CID 82024141) is 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one is CC(C)c1ccc2c(c1)C(=O)C(Br)C2.
What is the InChIKey of 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one?
The InChIKey is PLANHISVJAOWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-7(2)8-3-4-9-6-11(13)12(14)10(9)5-8/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one?
2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-propan-2-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 82024141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).