[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate

C13H15BrO2 — CID 139754475

IUPAC[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@@H]1c2ccccc2C[C@H]1Br
InChIInChI=1S/C13H15BrO2/c1-2-5-12(15)16-13-10-7-4-3-6-9(10)8-11(13)14/h3-4,6-7,11,13H,2,5,8H2,1H3/t11-,13-/m1/s1
InChIKeyHJJVIJQLOYVFLS-DGCLKSJQSA-N
MW283.17 g/mol
LogP3.39
Rot. Bonds3

About [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate

[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 139754475) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate
PubChem CID139754475
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate
SMILESCCCC(=O)O[C@@H]1c2ccccc2C[C@H]1Br
InChIInChI=1S/C13H15BrO2/c1-2-5-12(15)16-13-10-7-4-3-6-9(10)8-11(13)14/h3-4,6-7,11,13H,2,5,8H2,1H3/t11-,13-/m1/s1
InChIKeyHJJVIJQLOYVFLS-DGCLKSJQSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] diphenyl phosphate
CID 11059330
1-ethoxy-2,3-dihydro-1H-inden-2-ol
CID 12602279
[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl]oxy-ethenyl-dimethylsilane
CID 10565906
[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl] acetate
CID 12616569
[2-[(4-carbamoylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl] 4-methylpentanoate
CID 144517198
[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl] 3-cyclopropylpropanoate
CID 59032248
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide
CID 114312848
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-methylpentanamide
CID 114312813
[2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate
CID 157305579
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
(2-amino-1,3-dihydroinden-2-yl) butanoate
CID 174556111
[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate
CID 177338456

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate?
The IUPAC name of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate (CID 139754475) is [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate.
What is the SMILES notation for [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate?
The canonical SMILES for [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@@H]1c2ccccc2C[C@H]1Br.
What is the InChIKey of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate?
The InChIKey is HJJVIJQLOYVFLS-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-2-5-12(15)16-13-10-7-4-3-6-9(10)8-11(13)14/h3-4,6-7,11,13H,2,5,8H2,1H3/t11-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate?
[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 283.17 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 139754475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).