1-bromo-4-(2-iodo-1-methoxyethyl)benzene

C9H10BrIO — CID 11645823

IUPAC1-bromo-4-(2-iodo-1-methoxyethyl)benzene
SMILESCOC(CI)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrIO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3
InChIKeyBTPHWSZXWYFMJP-UHFFFAOYSA-N
MW340.99 g/mol
LogP3.57
Rot. Bonds3

About 1-bromo-4-(2-iodo-1-methoxyethyl)benzene

1-bromo-4-(2-iodo-1-methoxyethyl)benzene (PubChem CID 11645823) has the molecular formula C9H10BrIO and a molecular weight of 340.99 g/mol. Its IUPAC name is 1-bromo-4-(2-iodo-1-methoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-iodo-1-methoxyethyl)benzene
PubChem CID11645823
Molecular FormulaC9H10BrIO
Molecular Weight340.99 g/mol
Exact Mass339.90
IUPAC Name1-bromo-4-(2-iodo-1-methoxyethyl)benzene
SMILESCOC(CI)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrIO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3
InChIKeyBTPHWSZXWYFMJP-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.99
LogP ≤ 53.57
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

2-(4-Bromophenyl)oxirane
CID 119460
1-(4-Bromophenyl)ethanol
CID 95352
4-Bromo-alpha-propylbenzenemethanol
CID 90739
4-Bromo-alpha-ethylbenzenemethanol
CID 107290
2-(3-Bromophenyl)oxirane
CID 147193
2-(4-Bromophenyl)-2-methyl-1,3-dioxolane
CID 614920
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
(1S)-1-(4-bromophenyl)ethan-1-ol
CID 2734890
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-iodo-1-methoxyethyl)benzene?
The IUPAC name of 1-bromo-4-(2-iodo-1-methoxyethyl)benzene (CID 11645823) is 1-bromo-4-(2-iodo-1-methoxyethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-iodo-1-methoxyethyl)benzene?
The canonical SMILES for 1-bromo-4-(2-iodo-1-methoxyethyl)benzene is COC(CI)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-iodo-1-methoxyethyl)benzene?
The InChIKey is BTPHWSZXWYFMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrIO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,6H2,1H3.
What are the key properties of 1-bromo-4-(2-iodo-1-methoxyethyl)benzene?
1-bromo-4-(2-iodo-1-methoxyethyl)benzene has a molecular weight of 340.99 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-iodo-1-methoxyethyl)benzene is sourced from PubChem (CID 11645823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).