1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene

C13H9I — CID 87856458

IUPAC1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene
SMILESIc1cccc(C#CC2C=CC=C2)c1
InChIInChI=1S/C13H9I/c14-13-7-3-6-12(10-13)9-8-11-4-1-2-5-11/h1-7,10-11H
InChIKeyUXUIIJMMTLWAIV-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.38
Rot. Bonds

About 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene

1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene (PubChem CID 87856458) has the molecular formula C13H9I and a molecular weight of 292.12 g/mol. Its IUPAC name is 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene.

Molecular Properties

Compound Name1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene
PubChem CID87856458
Molecular FormulaC13H9I
Molecular Weight292.12 g/mol
Exact Mass291.97
IUPAC Name1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene
SMILESIc1cccc(C#CC2C=CC=C2)c1
InChIInChI=1S/C13H9I/c14-13-7-3-6-12(10-13)9-8-11-4-1-2-5-11/h1-7,10-11H
InChIKeyUXUIIJMMTLWAIV-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.38
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-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene?
The IUPAC name of 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene (CID 87856458) is 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene.
What is the SMILES notation for 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene?
The canonical SMILES for 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene is Ic1cccc(C#CC2C=CC=C2)c1.
What is the InChIKey of 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene?
The InChIKey is UXUIIJMMTLWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9I/c14-13-7-3-6-12(10-13)9-8-11-4-1-2-5-11/h1-7,10-11H.
What are the key properties of 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene?
1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene has a molecular weight of 292.12 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopenta-2,4-dien-1-ylethynyl)-3-iodobenzene is sourced from PubChem (CID 87856458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).