2-(1-bromoethyl)-4-iodo-1-methylbenzene

C9H10BrI — CID 174765860

IUPAC2-(1-bromoethyl)-4-iodo-1-methylbenzene
SMILESCc1ccc(I)cc1C(C)Br
InChIInChI=1S/C9H10BrI/c1-6-3-4-8(11)5-9(6)7(2)10/h3-5,7H,1-2H3
InChIKeyCSRDSMLRUONMRS-UHFFFAOYSA-N
MW324.99 g/mol
LogP4.06
Rot. Bonds1

About 2-(1-bromoethyl)-4-iodo-1-methylbenzene

2-(1-bromoethyl)-4-iodo-1-methylbenzene (PubChem CID 174765860) has the molecular formula C9H10BrI and a molecular weight of 324.99 g/mol. Its IUPAC name is 2-(1-bromoethyl)-4-iodo-1-methylbenzene.

Molecular Properties

Compound Name2-(1-bromoethyl)-4-iodo-1-methylbenzene
PubChem CID174765860
Molecular FormulaC9H10BrI
Molecular Weight324.99 g/mol
Exact Mass323.90
IUPAC Name2-(1-bromoethyl)-4-iodo-1-methylbenzene
SMILESCc1ccc(I)cc1C(C)Br
InChIInChI=1S/C9H10BrI/c1-6-3-4-8(11)5-9(6)7(2)10/h3-5,7H,1-2H3
InChIKeyCSRDSMLRUONMRS-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.99
LogP ≤ 54.06
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

(1R)-1-(5-iodo-2-methylphenyl)-2-methylpropan-1-amine
CID 130782192
(1S,2S)-1-amino-1-(5-iodo-2-methylphenyl)propan-2-ol
CID 130701477
2-(5-iodo-2-methylphenyl)propanoic acid
CID 57419648
[3-(1-bromoethyl)-4-methylphenyl]hydrazine
CID 174420813
1,4-diiodo-2-propan-2-ylbenzene
CID 71000258
(1S)-1-(5-iodo-2-methylphenyl)but-3-en-1-amine
CID 131128352
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
3-[(1R)-1-bromoethyl]-4-methylpyridine
CID 124706368
1-bromo-4-iodo-2-methylbenzene
CID 2735574
1-(5-iodo-2-methylphenyl)propan-2-amine
CID 130041396
(1R)-1-(2-bromo-5-iodophenyl)-2-methylpropan-1-amine
CID 130883143
2-(5-bromo-2-methylphenyl)-4-iodo-1-methylbenzene
CID 90253719

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-4-iodo-1-methylbenzene?
The IUPAC name of 2-(1-bromoethyl)-4-iodo-1-methylbenzene (CID 174765860) is 2-(1-bromoethyl)-4-iodo-1-methylbenzene.
What is the SMILES notation for 2-(1-bromoethyl)-4-iodo-1-methylbenzene?
The canonical SMILES for 2-(1-bromoethyl)-4-iodo-1-methylbenzene is Cc1ccc(I)cc1C(C)Br.
What is the InChIKey of 2-(1-bromoethyl)-4-iodo-1-methylbenzene?
The InChIKey is CSRDSMLRUONMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrI/c1-6-3-4-8(11)5-9(6)7(2)10/h3-5,7H,1-2H3.
What are the key properties of 2-(1-bromoethyl)-4-iodo-1-methylbenzene?
2-(1-bromoethyl)-4-iodo-1-methylbenzene has a molecular weight of 324.99 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-4-iodo-1-methylbenzene is sourced from PubChem (CID 174765860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).