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

C9H9BrClI — CID 118824484

IUPAC1-(3-bromopropyl)-3-chloro-2-iodobenzene
SMILESClc1cccc(CCCBr)c1I
InChIInChI=1S/C9H9BrClI/c10-6-2-4-7-3-1-5-8(11)9(7)12/h1,3,5H,2,4,6H2
InChIKeyNXLQGIYDRZGHIP-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.27
Rot. Bonds3

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

1-(3-bromopropyl)-3-chloro-2-iodobenzene (PubChem CID 118824484) has the molecular formula C9H9BrClI and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-chloro-2-iodobenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-chloro-2-iodobenzene
PubChem CID118824484
Molecular FormulaC9H9BrClI
Molecular Weight359.43 g/mol
Exact Mass357.86
IUPAC Name1-(3-bromopropyl)-3-chloro-2-iodobenzene
SMILESClc1cccc(CCCBr)c1I
InChIInChI=1S/C9H9BrClI/c10-6-2-4-7-3-1-5-8(11)9(7)12/h1,3,5H,2,4,6H2
InChIKeyNXLQGIYDRZGHIP-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

1-(3-bromopropyl)-3-chloro-2-methylbenzene
CID 59407894
2-(3-bromopropyl)-1-chloro-3-iodobenzene
CID 118830271
1-(8-bromooctyl)-2-chlorobenzene
CID 18786455
2-(3-bromopropyl)-1-chloro-3-ethylbenzene
CID 118841377
1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
CID 118809748
1-(3-bromopropyl)-2-chloro-4-iodobenzene
CID 118830135
bromomethane;1-(3-bromopropyl)-2-iodobenzene
CID 123156710
1-(3-bromopropyl)-3-ethyl-2-fluorobenzene
CID 166641849
1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene
CID 175283086
1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
1-(3-bromopropyl)-2,3-difluorobenzene
CID 53433974
3-(3-bromopropyl)-2-fluorophenol
CID 131093499

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-chloro-2-iodobenzene?
The IUPAC name of 1-(3-bromopropyl)-3-chloro-2-iodobenzene (CID 118824484) is 1-(3-bromopropyl)-3-chloro-2-iodobenzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-chloro-2-iodobenzene?
The canonical SMILES for 1-(3-bromopropyl)-3-chloro-2-iodobenzene is Clc1cccc(CCCBr)c1I.
What is the InChIKey of 1-(3-bromopropyl)-3-chloro-2-iodobenzene?
The InChIKey is NXLQGIYDRZGHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClI/c10-6-2-4-7-3-1-5-8(11)9(7)12/h1,3,5H,2,4,6H2.
What are the key properties of 1-(3-bromopropyl)-3-chloro-2-iodobenzene?
1-(3-bromopropyl)-3-chloro-2-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)-3-chloro-2-iodobenzene is sourced from PubChem (CID 118824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).