2-(3-bromopropyl)-1-chloro-3-iodobenzene

C9H9BrClI — CID 118830271

IUPAC2-(3-bromopropyl)-1-chloro-3-iodobenzene
SMILESClc1cccc(I)c1CCCBr
InChIInChI=1S/C9H9BrClI/c10-6-2-3-7-8(11)4-1-5-9(7)12/h1,4-5H,2-3,6H2
InChIKeyIUVSQFWVXUMRIP-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.27
Rot. Bonds3

About 2-(3-bromopropyl)-1-chloro-3-iodobenzene

2-(3-bromopropyl)-1-chloro-3-iodobenzene (PubChem CID 118830271) has the molecular formula C9H9BrClI and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-chloro-3-iodobenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-chloro-3-iodobenzene
PubChem CID118830271
Molecular FormulaC9H9BrClI
Molecular Weight359.43 g/mol
Exact Mass357.86
IUPAC Name2-(3-bromopropyl)-1-chloro-3-iodobenzene
SMILESClc1cccc(I)c1CCCBr
InChIInChI=1S/C9H9BrClI/c10-6-2-3-7-8(11)4-1-5-9(7)12/h1,4-5H,2-3,6H2
InChIKeyIUVSQFWVXUMRIP-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.27
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)-1-chloro-3-ethylbenzene
CID 118841377
1-(3-bromopropyl)-3-chloro-2-iodobenzene
CID 118824484
4-(3-bromopropyl)-1-chloro-2-iodobenzene
CID 118818875
1-(3-bromopropyl)-3-chloro-2-methylbenzene
CID 59407894
3-(2,6-dichlorophenyl)propane-1-thiol
CID 83924894
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497
bromomethane;1-(3-bromopropyl)-2-iodobenzene
CID 123156710
3-(2-chloro-6-iodophenyl)-1-cyclohexylpropan-1-one
CID 135228814
1-chloro-2-(2-chloro-6-iodophenyl)-3-iodobenzene
CID 86037310
1-(3-bromopropyl)-2-chloro-4-iodobenzene
CID 118830135
2-butyl-3-chloroaniline
CID 14012386
2-(4-bromopentyl)-1,3-dichlorobenzene
CID 64509594

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-chloro-3-iodobenzene?
The IUPAC name of 2-(3-bromopropyl)-1-chloro-3-iodobenzene (CID 118830271) is 2-(3-bromopropyl)-1-chloro-3-iodobenzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-chloro-3-iodobenzene?
The canonical SMILES for 2-(3-bromopropyl)-1-chloro-3-iodobenzene is Clc1cccc(I)c1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-chloro-3-iodobenzene?
The InChIKey is IUVSQFWVXUMRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClI/c10-6-2-3-7-8(11)4-1-5-9(7)12/h1,4-5H,2-3,6H2.
What are the key properties of 2-(3-bromopropyl)-1-chloro-3-iodobenzene?
2-(3-bromopropyl)-1-chloro-3-iodobenzene has a molecular weight of 359.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-chloro-3-iodobenzene is sourced from PubChem (CID 118830271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).