1-chloro-4-(2-iodoethynyl)benzene

C8H4ClI — CID 10879908

IUPAC1-chloro-4-(2-iodoethynyl)benzene
SMILESClc1ccc(C#CI)cc1
InChIInChI=1S/C8H4ClI/c9-8-3-1-7(2-4-8)5-6-10/h1-4H
InChIKeyYPTYBHDVZXSARL-UHFFFAOYSA-N
MW262.48 g/mol
LogP3.08
Rot. Bonds

About 1-chloro-4-(2-iodoethynyl)benzene

1-chloro-4-(2-iodoethynyl)benzene (PubChem CID 10879908) has the molecular formula C8H4ClI and a molecular weight of 262.48 g/mol. Its IUPAC name is 1-chloro-4-(2-iodoethynyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-iodoethynyl)benzene
PubChem CID10879908
Molecular FormulaC8H4ClI
Molecular Weight262.48 g/mol
Exact Mass261.90
IUPAC Name1-chloro-4-(2-iodoethynyl)benzene
SMILESClc1ccc(C#CI)cc1
InChIInChI=1S/C8H4ClI/c9-8-3-1-7(2-4-8)5-6-10/h1-4H
InChIKeyYPTYBHDVZXSARL-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-iodoethynyl)benzene?
The IUPAC name of 1-chloro-4-(2-iodoethynyl)benzene (CID 10879908) is 1-chloro-4-(2-iodoethynyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-iodoethynyl)benzene?
The canonical SMILES for 1-chloro-4-(2-iodoethynyl)benzene is Clc1ccc(C#CI)cc1.
What is the InChIKey of 1-chloro-4-(2-iodoethynyl)benzene?
The InChIKey is YPTYBHDVZXSARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClI/c9-8-3-1-7(2-4-8)5-6-10/h1-4H.
What are the key properties of 1-chloro-4-(2-iodoethynyl)benzene?
1-chloro-4-(2-iodoethynyl)benzene has a molecular weight of 262.48 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-iodoethynyl)benzene is sourced from PubChem (CID 10879908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).