2-(3-bromopropyl)-4-iodo-1-methylbenzene

C10H12BrI — CID 118825169

IUPAC2-(3-bromopropyl)-4-iodo-1-methylbenzene
SMILESCc1ccc(I)cc1CCCBr
InChIInChI=1S/C10H12BrI/c1-8-4-5-10(12)7-9(8)3-2-6-11/h4-5,7H,2-3,6H2,1H3
InChIKeyKUJJQIKWGHIORQ-UHFFFAOYSA-N
MW339.01 g/mol
LogP3.93
Rot. Bonds3

About 2-(3-bromopropyl)-4-iodo-1-methylbenzene

2-(3-bromopropyl)-4-iodo-1-methylbenzene (PubChem CID 118825169) has the molecular formula C10H12BrI and a molecular weight of 339.01 g/mol. Its IUPAC name is 2-(3-bromopropyl)-4-iodo-1-methylbenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-4-iodo-1-methylbenzene
PubChem CID118825169
Molecular FormulaC10H12BrI
Molecular Weight339.01 g/mol
Exact Mass337.92
IUPAC Name2-(3-bromopropyl)-4-iodo-1-methylbenzene
SMILESCc1ccc(I)cc1CCCBr
InChIInChI=1S/C10H12BrI/c1-8-4-5-10(12)7-9(8)3-2-6-11/h4-5,7H,2-3,6H2,1H3
InChIKeyKUJJQIKWGHIORQ-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.01
LogP ≤ 53.93
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

2-(3-bromopropyl)-4-ethyl-1-methylbenzene
CID 118842202
1-(3-bromopropyl)-2-chloro-4-iodobenzene
CID 118830135
2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
CID 134621822
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
2-[2-(3-bromopropyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 118831019
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940
1-bromo-2-(3-bromopropyl)-4,5-dimethylbenzene
CID 83921853
1-(5-iodo-2-methylphenyl)propan-2-amine
CID 130041396
1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
bromomethane;1-(3-bromopropyl)-2-iodobenzene
CID 123156710

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-4-iodo-1-methylbenzene?
The IUPAC name of 2-(3-bromopropyl)-4-iodo-1-methylbenzene (CID 118825169) is 2-(3-bromopropyl)-4-iodo-1-methylbenzene.
What is the SMILES notation for 2-(3-bromopropyl)-4-iodo-1-methylbenzene?
The canonical SMILES for 2-(3-bromopropyl)-4-iodo-1-methylbenzene is Cc1ccc(I)cc1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-4-iodo-1-methylbenzene?
The InChIKey is KUJJQIKWGHIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrI/c1-8-4-5-10(12)7-9(8)3-2-6-11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-(3-bromopropyl)-4-iodo-1-methylbenzene?
2-(3-bromopropyl)-4-iodo-1-methylbenzene has a molecular weight of 339.01 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-4-iodo-1-methylbenzene is sourced from PubChem (CID 118825169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).