2-cyclohexa-2,4-dien-1-ylethynylbenzene

C14H12 — CID 15394474

IUPAC2-cyclohexa-2,4-dien-1-ylethynylbenzene
SMILESC(#CC1C=CC=CC1)c1ccccc1
InChIInChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-9,14H,10H2
InChIKeyRUJZSYNPRSOEAS-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.17
Rot. Bonds

About 2-cyclohexa-2,4-dien-1-ylethynylbenzene

2-cyclohexa-2,4-dien-1-ylethynylbenzene (PubChem CID 15394474) has the molecular formula C14H12 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylethynylbenzene.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylethynylbenzene
PubChem CID15394474
Molecular FormulaC14H12
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name2-cyclohexa-2,4-dien-1-ylethynylbenzene
SMILESC(#CC1C=CC=CC1)c1ccccc1
InChIInChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-9,14H,10H2
InChIKeyRUJZSYNPRSOEAS-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylethynylbenzene?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylethynylbenzene (CID 15394474) is 2-cyclohexa-2,4-dien-1-ylethynylbenzene.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylethynylbenzene?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylethynylbenzene is C(#CC1C=CC=CC1)c1ccccc1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylethynylbenzene?
The InChIKey is RUJZSYNPRSOEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-9,14H,10H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylethynylbenzene?
2-cyclohexa-2,4-dien-1-ylethynylbenzene has a molecular weight of 180.25 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylethynylbenzene is sourced from PubChem (CID 15394474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).