1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one

C12H14BrIO — CID 130624288

IUPAC1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C12H14BrIO/c1-7(2)8(3)12(15)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3
InChIKeyWKIZMXSJGIQGTN-UHFFFAOYSA-N
MW381.05 g/mol
LogP4.53
Rot. Bonds3

About 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one

1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one (PubChem CID 130624288) has the molecular formula C12H14BrIO and a molecular weight of 381.05 g/mol. Its IUPAC name is 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one
PubChem CID130624288
Molecular FormulaC12H14BrIO
Molecular Weight381.05 g/mol
Exact Mass379.93
IUPAC Name1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C12H14BrIO/c1-7(2)8(3)12(15)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3
InChIKeyWKIZMXSJGIQGTN-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.05
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
N-(2-amino-3-methylbutyl)-5-bromo-2-iodobenzamide
CID 113265778
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-iodobenzamide
CID 113265743
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
5-bromo-N-(1-cyclopropylethyl)-2-iodobenzamide
CID 47113790
5-bromo-N-(2-hydroxyethyl)-2-iodo-N-propan-2-ylbenzamide
CID 43573631
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
5-bromo-N-[(4-bromophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600040
5-bromo-2-iodo-N-(2-methylphenyl)benzamide
CID 1368072
5-bromo-N-[(4-fluorophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600097
5-bromo-2-iodo-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 113461627
5-bromo-N-(2-ethylbutyl)-2-iodobenzamide
CID 115612616

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one (CID 130624288) is 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)c1cc(Br)ccc1I.
What is the InChIKey of 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one?
The InChIKey is WKIZMXSJGIQGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIO/c1-7(2)8(3)12(15)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3.
What are the key properties of 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one?
1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one has a molecular weight of 381.05 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-iodophenyl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 130624288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).