2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one

C10H9Br2IO — CID 130849733

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

About 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one

2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one (PubChem CID 130849733) has the molecular formula C10H9Br2IO and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one
PubChem CID130849733
Molecular FormulaC10H9Br2IO
Molecular Weight431.89 g/mol
Exact Mass429.81
IUPAC Name2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(I)cc(CBr)c1
InChIInChI=1S/C10H9Br2IO/c1-6(12)10(14)8-2-7(5-11)3-9(13)4-8/h2-4,6H,5H2,1H3
InChIKeyBUKQGBVVOOOWDR-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'}

Analyze 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[3-(bromomethyl)-5-ethoxyphenyl]propan-1-one
CID 131278224
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one
CID 131531649
2-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
CID 131346292
1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
CID 131091294
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
1-(4-amino-3,5-dichlorophenyl)-2-bromopropan-1-one
CID 19876768
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one (CID 130849733) is 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one is CC(Br)C(=O)c1cc(I)cc(CBr)c1.
What is the InChIKey of 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one?
The InChIKey is BUKQGBVVOOOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2IO/c1-6(12)10(14)8-2-7(5-11)3-9(13)4-8/h2-4,6H,5H2,1H3.
What are the key properties of 2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one?
2-bromo-1-[3-(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-[3-(bromomethyl)-5-iodophenyl]propan-1-one is sourced from PubChem (CID 130849733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).