2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one

C10H9BrClIO — CID 131091270

IUPAC2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
SMILESCC(Br)C(=O)c1ccc(CCl)cc1I
InChIInChI=1S/C10H9BrClIO/c1-6(11)10(14)8-3-2-7(5-12)4-9(8)13/h2-4,6H,5H2,1H3
InChIKeyRLYQINJNXRZLCG-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.00
Rot. Bonds3

About 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one

2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one (PubChem CID 131091270) has the molecular formula C10H9BrClIO and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
PubChem CID131091270
Molecular FormulaC10H9BrClIO
Molecular Weight387.44 g/mol
Exact Mass385.86
IUPAC Name2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
SMILESCC(Br)C(=O)c1ccc(CCl)cc1I
InChIInChI=1S/C10H9BrClIO/c1-6(11)10(14)8-3-2-7(5-12)4-9(8)13/h2-4,6H,5H2,1H3
InChIKeyRLYQINJNXRZLCG-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.00
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-[4-(chloromethyl)-2-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

1-[2-amino-4-(chloromethyl)phenyl]-2-bromopropan-1-one
CID 118804129
2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976
1-chloro-1-[4-(chloromethyl)-2-iodophenyl]propan-2-one
CID 130783196
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one
CID 118838052
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
2-chloro-1-(2,4-diiodophenyl)propan-1-one
CID 131191419
2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
CID 130822919
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
1-bromo-1-[2-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 130882892

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one (CID 131091270) is 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one is CC(Br)C(=O)c1ccc(CCl)cc1I.
What is the InChIKey of 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one?
The InChIKey is RLYQINJNXRZLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClIO/c1-6(11)10(14)8-3-2-7(5-12)4-9(8)13/h2-4,6H,5H2,1H3.
What are the key properties of 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one?
2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one has a molecular weight of 387.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one is sourced from PubChem (CID 131091270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).