1-(3-bromopropyl)-2-chloro-4-iodobenzene

C9H9BrClI — CID 118830135

IUPAC1-(3-bromopropyl)-2-chloro-4-iodobenzene
SMILESClc1cc(I)ccc1CCCBr
InChIInChI=1S/C9H9BrClI/c10-5-1-2-7-3-4-8(12)6-9(7)11/h3-4,6H,1-2,5H2
InChIKeySOISSPUYWNJQQO-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.27
Rot. Bonds3

About 1-(3-bromopropyl)-2-chloro-4-iodobenzene

1-(3-bromopropyl)-2-chloro-4-iodobenzene (PubChem CID 118830135) has the molecular formula C9H9BrClI and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2-chloro-4-iodobenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-2-chloro-4-iodobenzene
PubChem CID118830135
Molecular FormulaC9H9BrClI
Molecular Weight359.43 g/mol
Exact Mass357.86
IUPAC Name1-(3-bromopropyl)-2-chloro-4-iodobenzene
SMILESClc1cc(I)ccc1CCCBr
InChIInChI=1S/C9H9BrClI/c10-5-1-2-7-3-4-8(12)6-9(7)11/h3-4,6H,1-2,5H2
InChIKeySOISSPUYWNJQQO-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'}

Analyze 1-(3-bromopropyl)-2-chloro-4-iodobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromopropyl)-4-iodo-1-methylbenzene
CID 118825169
1-(3-bromopropyl)-2-chloro-4-methoxybenzene
CID 83942409
2-chloro-1-ethyl-4-iodobenzene
CID 71044998
1-(3-bromopropyl)-3-chloro-2-iodobenzene
CID 118824484
2-[2-(3-bromopropyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 118831019
2-chloro-4-iodo-1-(2,2,2-trifluoroethyl)benzene
CID 71160025
1-(3-bromopropyl)-4-chloro-2-(chloromethyl)benzene
CID 118830925
4-(3-bromopropyl)-1-chloro-2-iodobenzene
CID 118818875
2-(3-bromopropyl)-5-chlorophenol
CID 118836469
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
1-(8-bromooctyl)-2-chlorobenzene
CID 18786455
N-[(2-chloro-4-iodophenyl)methyl]propan-2-amine
CID 130669925

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2-chloro-4-iodobenzene?
The IUPAC name of 1-(3-bromopropyl)-2-chloro-4-iodobenzene (CID 118830135) is 1-(3-bromopropyl)-2-chloro-4-iodobenzene.
What is the SMILES notation for 1-(3-bromopropyl)-2-chloro-4-iodobenzene?
The canonical SMILES for 1-(3-bromopropyl)-2-chloro-4-iodobenzene is Clc1cc(I)ccc1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-2-chloro-4-iodobenzene?
The InChIKey is SOISSPUYWNJQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClI/c10-5-1-2-7-3-4-8(12)6-9(7)11/h3-4,6H,1-2,5H2.
What are the key properties of 1-(3-bromopropyl)-2-chloro-4-iodobenzene?
1-(3-bromopropyl)-2-chloro-4-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 1-(3-bromopropyl)-2-chloro-4-iodobenzene is sourced from PubChem (CID 118830135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).