2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene

C15H14 — CID 15394481

IUPAC2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene
SMILESCC1C=CC=C(C#Cc2ccccc2)C1
InChIInChI=1S/C15H14/c1-13-6-5-9-15(12-13)11-10-14-7-3-2-4-8-14/h2-9,13H,12H2,1H3
InChIKeyZMPSQQFXHOCFKO-UHFFFAOYSA-N
MW194.28 g/mol
LogP3.56
Rot. Bonds

About 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene

2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene (PubChem CID 15394481) has the molecular formula C15H14 and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene.

Molecular Properties

Compound Name2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene
PubChem CID15394481
Molecular FormulaC15H14
Molecular Weight194.28 g/mol
Exact Mass194.11
IUPAC Name2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene
SMILESCC1C=CC=C(C#Cc2ccccc2)C1
InChIInChI=1S/C15H14/c1-13-6-5-9-15(12-13)11-10-14-7-3-2-4-8-14/h2-9,13H,12H2,1H3
InChIKeyZMPSQQFXHOCFKO-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-phenylbenzene
CID 102382903
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
7-methyl-3-(2-phenylethynyl)-7,8-dihydroquinoline
CID 67510745
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene
CID 167281413
[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl]-phenyldiazene
CID 139241625
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
2-methyl-7-(2-phenylethynyl)-2,3-dihydroinden-1-one
CID 22172958
5-methylcyclohexa-1,3-dien-1-amine
CID 67612284
2-phenylethynylcyclooctane
CID 71426639

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?
The IUPAC name of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene (CID 15394481) is 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene.
What is the SMILES notation for 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?
The canonical SMILES for 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene is CC1C=CC=C(C#Cc2ccccc2)C1.
What is the InChIKey of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?
The InChIKey is ZMPSQQFXHOCFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14/c1-13-6-5-9-15(12-13)11-10-14-7-3-2-4-8-14/h2-9,13H,12H2,1H3.
What are the key properties of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?
2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene has a molecular weight of 194.28 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene is sourced from PubChem (CID 15394481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).