6-bromo-1-(4-iodophenyl)hexan-2-one

C12H14BrIO — CID 157097195

IUPAC6-bromo-1-(4-iodophenyl)hexan-2-one
SMILESO=C(CCCCBr)Cc1ccc(I)cc1
InChIInChI=1S/C12H14BrIO/c13-8-2-1-3-12(15)9-10-4-6-11(14)7-5-10/h4-7H,1-3,8-9H2
InChIKeyHDSOOBSURPNWKP-UHFFFAOYSA-N
MW381.05 g/mol
LogP3.97
Rot. Bonds6

About 6-bromo-1-(4-iodophenyl)hexan-2-one

6-bromo-1-(4-iodophenyl)hexan-2-one (PubChem CID 157097195) has the molecular formula C12H14BrIO and a molecular weight of 381.05 g/mol. Its IUPAC name is 6-bromo-1-(4-iodophenyl)hexan-2-one.

Molecular Properties

Compound Name6-bromo-1-(4-iodophenyl)hexan-2-one
PubChem CID157097195
Molecular FormulaC12H14BrIO
Molecular Weight381.05 g/mol
Exact Mass379.93
IUPAC Name6-bromo-1-(4-iodophenyl)hexan-2-one
SMILESO=C(CCCCBr)Cc1ccc(I)cc1
InChIInChI=1S/C12H14BrIO/c13-8-2-1-3-12(15)9-10-4-6-11(14)7-5-10/h4-7H,1-3,8-9H2
InChIKeyHDSOOBSURPNWKP-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.05
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-iodophenyl)hexan-2-one?
The IUPAC name of 6-bromo-1-(4-iodophenyl)hexan-2-one (CID 157097195) is 6-bromo-1-(4-iodophenyl)hexan-2-one.
What is the SMILES notation for 6-bromo-1-(4-iodophenyl)hexan-2-one?
The canonical SMILES for 6-bromo-1-(4-iodophenyl)hexan-2-one is O=C(CCCCBr)Cc1ccc(I)cc1.
What is the InChIKey of 6-bromo-1-(4-iodophenyl)hexan-2-one?
The InChIKey is HDSOOBSURPNWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIO/c13-8-2-1-3-12(15)9-10-4-6-11(14)7-5-10/h4-7H,1-3,8-9H2.
What are the key properties of 6-bromo-1-(4-iodophenyl)hexan-2-one?
6-bromo-1-(4-iodophenyl)hexan-2-one has a molecular weight of 381.05 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-iodophenyl)hexan-2-one is sourced from PubChem (CID 157097195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).