2-bromo-3-iodohexane

C6H12BrI — CID 54541295

IUPAC2-bromo-3-iodohexane
SMILESCCCC(I)C(C)Br
InChIInChI=1S/C6H12BrI/c1-3-4-6(8)5(2)7/h5-6H,3-4H2,1-2H3
InChIKeyBFSDZMASRJHGAJ-UHFFFAOYSA-N
MW290.97 g/mol
LogP3.37
Rot. Bonds3

About 2-bromo-3-iodohexane

2-bromo-3-iodohexane (PubChem CID 54541295) has the molecular formula C6H12BrI and a molecular weight of 290.97 g/mol. Its IUPAC name is 2-bromo-3-iodohexane.

Molecular Properties

Compound Name2-bromo-3-iodohexane
PubChem CID54541295
Molecular FormulaC6H12BrI
Molecular Weight290.97 g/mol
Exact Mass289.92
IUPAC Name2-bromo-3-iodohexane
SMILESCCCC(I)C(C)Br
InChIInChI=1S/C6H12BrI/c1-3-4-6(8)5(2)7/h5-6H,3-4H2,1-2H3
InChIKeyBFSDZMASRJHGAJ-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.97
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-bromo-1-iodobutane
CID 22138270
1,1-difluoro-3-iodo-2-methylhexane
CID 173273360
2-bromo-3-propan-2-ylhexane
CID 63472075
4-iodoheptan-3-ol
CID 139645711
2-bromo-3,5-dimethyloctane
CID 63473338
2-bromopentanethioamide
CID 82670253
2,3-dibromoheptan-4-ol
CID 18920995
3-bromo-2,4-dimethylheptane
CID 79298351
4-bromo-2,3-dimethylheptane
CID 83051461
2-methylpentane
CID 7892
4-methylheptane
CID 91413347
4-methylheptane
CID 11512

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-iodohexane?
The IUPAC name of 2-bromo-3-iodohexane (CID 54541295) is 2-bromo-3-iodohexane.
What is the SMILES notation for 2-bromo-3-iodohexane?
The canonical SMILES for 2-bromo-3-iodohexane is CCCC(I)C(C)Br.
What is the InChIKey of 2-bromo-3-iodohexane?
The InChIKey is BFSDZMASRJHGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrI/c1-3-4-6(8)5(2)7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-bromo-3-iodohexane?
2-bromo-3-iodohexane has a molecular weight of 290.97 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-iodohexane is sourced from PubChem (CID 54541295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).