[(S)-bromo-(2-methylphenyl)methyl] hypobromite

C8H8Br2O — CID 124639484

IUPAC[(S)-bromo-(2-methylphenyl)methyl] hypobromite
SMILESCc1ccccc1[C@H](Br)OBr
InChIInChI=1S/C8H8Br2O/c1-6-4-2-3-5-7(6)8(9)11-10/h2-5,8H,1H3/t8-/m1/s1
InChIKeyTXVLIODKYHZZRC-MRVPVSSYSA-N
MW279.96 g/mol
LogP3.72
Rot. Bonds2

About [(S)-bromo-(2-methylphenyl)methyl] hypobromite

[(S)-bromo-(2-methylphenyl)methyl] hypobromite (PubChem CID 124639484) has the molecular formula C8H8Br2O and a molecular weight of 279.96 g/mol. Its IUPAC name is [(S)-bromo-(2-methylphenyl)methyl] hypobromite.

Molecular Properties

Compound Name[(S)-bromo-(2-methylphenyl)methyl] hypobromite
PubChem CID124639484
Molecular FormulaC8H8Br2O
Molecular Weight279.96 g/mol
Exact Mass277.89
IUPAC Name[(S)-bromo-(2-methylphenyl)methyl] hypobromite
SMILESCc1ccccc1[C@H](Br)OBr
InChIInChI=1S/C8H8Br2O/c1-6-4-2-3-5-7(6)8(9)11-10/h2-5,8H,1H3/t8-/m1/s1
InChIKeyTXVLIODKYHZZRC-MRVPVSSYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.96
LogP ≤ 53.72
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-2-(2-methylphenyl)acetyl chloride
CID 130740286
1-[bromo(phenyl)methyl]-2-methylbenzene
CID 12875470
bis((1S)-1-(2-methylphenyl)ethanamine);dihydrochloride
CID 134129357
CID 175409940
CID 175409940
CID 153322216
CID 153322216
1-bromo-4-[bromo-(2-methylphenyl)methyl]benzene
CID 63439600
2-bromo-2-(2-methylphenyl)acetamide
CID 19981756
1-(1-bromo-2-phenylethyl)-2-methylbenzene
CID 63529712
O-[1-(2-methylphenyl)ethyl]hydroxylamine
CID 117104896
CID 19362082
CID 19362082
1-[di(propan-2-yloxy)methyl]-2-methylbenzene
CID 22034845
1-methyl-2-[2-methyl-1-(2-methylphenyl)propyl]benzene
CID 14267704

Frequently Asked Questions

What is the IUPAC name of [(S)-bromo-(2-methylphenyl)methyl] hypobromite?
The IUPAC name of [(S)-bromo-(2-methylphenyl)methyl] hypobromite (CID 124639484) is [(S)-bromo-(2-methylphenyl)methyl] hypobromite.
What is the SMILES notation for [(S)-bromo-(2-methylphenyl)methyl] hypobromite?
The canonical SMILES for [(S)-bromo-(2-methylphenyl)methyl] hypobromite is Cc1ccccc1[C@H](Br)OBr.
What is the InChIKey of [(S)-bromo-(2-methylphenyl)methyl] hypobromite?
The InChIKey is TXVLIODKYHZZRC-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8Br2O/c1-6-4-2-3-5-7(6)8(9)11-10/h2-5,8H,1H3/t8-/m1/s1.
What are the key properties of [(S)-bromo-(2-methylphenyl)methyl] hypobromite?
[(S)-bromo-(2-methylphenyl)methyl] hypobromite has a molecular weight of 279.96 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-bromo-(2-methylphenyl)methyl] hypobromite is sourced from PubChem (CID 124639484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).