1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one

C11H12BrIO — CID 89196705

IUPAC1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(CBr)ccc1CI
InChIInChI=1S/C11H12BrIO/c1-2-11(14)10-5-8(6-12)3-4-9(10)7-13/h3-5H,2,6-7H2,1H3
InChIKeyFXCYBTIDQJPIFY-UHFFFAOYSA-N
MW367.02 g/mol
LogP4.11
Rot. Bonds4

About 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one

1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one (PubChem CID 89196705) has the molecular formula C11H12BrIO and a molecular weight of 367.02 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one
PubChem CID89196705
Molecular FormulaC11H12BrIO
Molecular Weight367.02 g/mol
Exact Mass365.91
IUPAC Name1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(CBr)ccc1CI
InChIInChI=1S/C11H12BrIO/c1-2-11(14)10-5-8(6-12)3-4-9(10)7-13/h3-5H,2,6-7H2,1H3
InChIKeyFXCYBTIDQJPIFY-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.02
LogP ≤ 54.11
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

1-[5-(diethylaminomethyl)-2-ethylphenyl]propan-1-one
CID 142462169
1-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
CID 131500040
1-[5-amino-2-(bromomethyl)phenyl]propan-1-one
CID 130864941
2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
CID 134656297
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
5-(bromomethyl)-2-ethylphenol
CID 171653921
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
[2,5-bis(bromomethyl)phenyl] propanoate
CID 134898063
1-[4-[[2,4-di(propanoyl)phenyl]methyl]-3-propanoylphenyl]propan-1-one
CID 54068106
2-(4-methyl-2-propanoylphenyl)acetic acid
CID 134628481
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one?
The IUPAC name of 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one (CID 89196705) is 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one is CCC(=O)c1cc(CBr)ccc1CI.
What is the InChIKey of 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one?
The InChIKey is FXCYBTIDQJPIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIO/c1-2-11(14)10-5-8(6-12)3-4-9(10)7-13/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one?
1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one has a molecular weight of 367.02 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one is sourced from PubChem (CID 89196705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).