1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene

C14H11I — CID 175078345

IUPAC1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene
SMILESC#CC1(c2ccc(I)cc2)C=CC=CC1
InChIInChI=1S/C14H11I/c1-2-14(10-4-3-5-11-14)12-6-8-13(15)9-7-12/h1,3-10H,11H2
InChIKeyJZGQLQUJISHSPO-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.68
Rot. Bonds1

About 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene

1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene (PubChem CID 175078345) has the molecular formula C14H11I and a molecular weight of 306.15 g/mol. Its IUPAC name is 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene.

Molecular Properties

Compound Name1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene
PubChem CID175078345
Molecular FormulaC14H11I
Molecular Weight306.15 g/mol
Exact Mass305.99
IUPAC Name1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene
SMILESC#CC1(c2ccc(I)cc2)C=CC=CC1
InChIInChI=1S/C14H11I/c1-2-14(10-4-3-5-11-14)12-6-8-13(15)9-7-12/h1,3-10H,11H2
InChIKeyJZGQLQUJISHSPO-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.68
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-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene?
The IUPAC name of 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene (CID 175078345) is 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene.
What is the SMILES notation for 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene?
The canonical SMILES for 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene is C#CC1(c2ccc(I)cc2)C=CC=CC1.
What is the InChIKey of 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene?
The InChIKey is JZGQLQUJISHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11I/c1-2-14(10-4-3-5-11-14)12-6-8-13(15)9-7-12/h1,3-10H,11H2.
What are the key properties of 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene?
1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene has a molecular weight of 306.15 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethynylcyclohexa-2,4-dien-1-yl)-4-iodobenzene is sourced from PubChem (CID 175078345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).