2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one

C10H9Br2IO — CID 131091114

IUPAC2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(I)ccc1CBr
InChIInChI=1S/C10H9Br2IO/c1-6(12)10(14)9-4-8(13)3-2-7(9)5-11/h2-4,6H,5H2,1H3
InChIKeyFRWOWNLTGSRNNF-UHFFFAOYSA-N
MW431.89 g/mol
LogP4.15
Rot. Bonds3

About 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one

2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one (PubChem CID 131091114) has the molecular formula C10H9Br2IO and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
PubChem CID131091114
Molecular FormulaC10H9Br2IO
Molecular Weight431.89 g/mol
Exact Mass429.81
IUPAC Name2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(I)ccc1CBr
InChIInChI=1S/C10H9Br2IO/c1-6(12)10(14)9-4-8(13)3-2-7(9)5-11/h2-4,6H,5H2,1H3
InChIKeyFRWOWNLTGSRNNF-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one
CID 118838052
2-bromo-1-[5-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 134638067
2-[2-(2-bromopropanoyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 134657453
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
CID 130940305
2-(2-bromopropanoyl)-5-iodobenzaldehyde
CID 130777837
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
2-bromo-1-[2-(hydroxymethyl)-5-methylsulfanylphenyl]propan-1-one
CID 170837973
1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
CID 131091294

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one (CID 131091114) is 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one is CC(Br)C(=O)c1cc(I)ccc1CBr.
What is the InChIKey of 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one?
The InChIKey is FRWOWNLTGSRNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2IO/c1-6(12)10(14)9-4-8(13)3-2-7(9)5-11/h2-4,6H,5H2,1H3.
What are the key properties of 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one?
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one has a molecular weight of 431.89 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one is sourced from PubChem (CID 131091114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).