4-bromo-1-(2-iodoethyl)-2-methylbenzene

C9H10BrI — CID 66577923

IUPAC4-bromo-1-(2-iodoethyl)-2-methylbenzene
SMILESCc1cc(Br)ccc1CCI
InChIInChI=1S/C9H10BrI/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyBZUDAVQHGYUENF-UHFFFAOYSA-N
MW324.99 g/mol
LogP3.74
Rot. Bonds2

About 4-bromo-1-(2-iodoethyl)-2-methylbenzene

4-bromo-1-(2-iodoethyl)-2-methylbenzene (PubChem CID 66577923) has the molecular formula C9H10BrI and a molecular weight of 324.99 g/mol. Its IUPAC name is 4-bromo-1-(2-iodoethyl)-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(2-iodoethyl)-2-methylbenzene
PubChem CID66577923
Molecular FormulaC9H10BrI
Molecular Weight324.99 g/mol
Exact Mass323.90
IUPAC Name4-bromo-1-(2-iodoethyl)-2-methylbenzene
SMILESCc1cc(Br)ccc1CCI
InChIInChI=1S/C9H10BrI/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyBZUDAVQHGYUENF-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.99
LogP ≤ 53.74
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

3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
(4-bromo-2-methylphenyl)methanamine;methanol
CID 142518771
O-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 20595379
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149
4-bromo-1-(isocyanomethyl)-2-methylbenzene
CID 58764250
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
4-bromo-1-(ethoxymethyl)-2-methylbenzene
CID 117219809
zinc 1-(2-iodoethyl)-2-methylbenzene
CID 18402556
2-[(4-bromo-2-methylphenyl)methyl-methylamino]acetonitrile
CID 84593114
1-(4-bromo-2-methylphenyl)-3-sulfanylpropan-2-one
CID 58139329
1-[(4-bromo-2-methylphenyl)methyl]cyclopropan-1-ol
CID 117354310
4-[3-(4-bromo-2-methylphenyl)propyl]morpholine
CID 170870052

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-iodoethyl)-2-methylbenzene?
The IUPAC name of 4-bromo-1-(2-iodoethyl)-2-methylbenzene (CID 66577923) is 4-bromo-1-(2-iodoethyl)-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(2-iodoethyl)-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(2-iodoethyl)-2-methylbenzene is Cc1cc(Br)ccc1CCI.
What is the InChIKey of 4-bromo-1-(2-iodoethyl)-2-methylbenzene?
The InChIKey is BZUDAVQHGYUENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrI/c1-7-6-9(10)3-2-8(7)4-5-11/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-bromo-1-(2-iodoethyl)-2-methylbenzene?
4-bromo-1-(2-iodoethyl)-2-methylbenzene has a molecular weight of 324.99 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-iodoethyl)-2-methylbenzene is sourced from PubChem (CID 66577923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).