6-iodohexa-3,5-dien-1-yn-3-ylbenzene

C12H9I — CID 71377976

IUPAC6-iodohexa-3,5-dien-1-yn-3-ylbenzene
SMILESC#CC(=CC=CI)c1ccccc1
InChIInChI=1S/C12H9I/c1-2-11(9-6-10-13)12-7-4-3-5-8-12/h1,3-10H
InChIKeyPYCRXCCNOOGHDO-UHFFFAOYSA-N
MW280.11 g/mol
LogP3.65
Rot. Bonds2

About 6-iodohexa-3,5-dien-1-yn-3-ylbenzene

6-iodohexa-3,5-dien-1-yn-3-ylbenzene (PubChem CID 71377976) has the molecular formula C12H9I and a molecular weight of 280.11 g/mol. Its IUPAC name is 6-iodohexa-3,5-dien-1-yn-3-ylbenzene.

Molecular Properties

Compound Name6-iodohexa-3,5-dien-1-yn-3-ylbenzene
PubChem CID71377976
Molecular FormulaC12H9I
Molecular Weight280.11 g/mol
Exact Mass279.97
IUPAC Name6-iodohexa-3,5-dien-1-yn-3-ylbenzene
SMILESC#CC(=CC=CI)c1ccccc1
InChIInChI=1S/C12H9I/c1-2-11(9-6-10-13)12-7-4-3-5-8-12/h1,3-10H
InChIKeyPYCRXCCNOOGHDO-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3Z)-4-phenylhexa-1,3-dien-5-ynyl]benzene
CID 100974511
hex-3-en-1-yn-3-ylbenzene
CID 144766057
[(E)-6-bromohex-3-en-1-yn-3-yl]benzene
CID 139252123
(2Z,4Z)-5-iodo-2-phenylpenta-2,4-dien-1-imine
CID 118507154
2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane
CID 135023229
[(3E)-1,6,6-triphenylhexa-1,3,5-trienyl]benzene
CID 15791647
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(Z)-2-phenyl-3-sulfanylprop-2-enenitrile
CID 134999873
S-ethynyl benzenecarbothioate
CID 88520034
(1Z)-4-methyl-1-phenylpenta-1,3-dien-1-amine
CID 143300629
1-iodoprop-1-en-2-ylbenzene
CID 54065087
benzoic acid;copper;hydrobromide
CID 66872398

Frequently Asked Questions

What is the IUPAC name of 6-iodohexa-3,5-dien-1-yn-3-ylbenzene?
The IUPAC name of 6-iodohexa-3,5-dien-1-yn-3-ylbenzene (CID 71377976) is 6-iodohexa-3,5-dien-1-yn-3-ylbenzene.
What is the SMILES notation for 6-iodohexa-3,5-dien-1-yn-3-ylbenzene?
The canonical SMILES for 6-iodohexa-3,5-dien-1-yn-3-ylbenzene is C#CC(=CC=CI)c1ccccc1.
What is the InChIKey of 6-iodohexa-3,5-dien-1-yn-3-ylbenzene?
The InChIKey is PYCRXCCNOOGHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9I/c1-2-11(9-6-10-13)12-7-4-3-5-8-12/h1,3-10H.
What are the key properties of 6-iodohexa-3,5-dien-1-yn-3-ylbenzene?
6-iodohexa-3,5-dien-1-yn-3-ylbenzene has a molecular weight of 280.11 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodohexa-3,5-dien-1-yn-3-ylbenzene is sourced from PubChem (CID 71377976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).