Buta-1,3-diynylbenzene

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Basic information

Standard SMILES: C#CC#Cc1ccccc1
InChIKey: NQLJPVLOQMPBPE-UHFFFAOYSA-N
Molecular formula: C10H6
Average molar mass: 126.15 g/mol

Names & identifiers

Preferred name: Buta-1,3-diynylbenzene
IUPAC: buta-1,3-diynylbenzene

Names & synonyms

BUTA-1,3-DIYN-1-YLBENZENE5701-81-5Buta-1,3-diynylbenzenephenylbutadiynephenyldiacetyleneBenzene, 1,3-butadiynyl-SCHEMBL207405SCHEMBL4414813SCHEMBL6249659SCHEMBL10716790SCHEMBL17492359NQLJPVLOQMPBPE-UHFFFAOYSA-N

Show more names

AKOS006325182DB-285224

Database identifiers

PubChem CID: 11355482
Nikkaji: J283.935K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 196

Related reactions

5 records

New reaction record

HRID 318288As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 729214As reactantuspto-grants-2009_09

HRID 1446051As productuspto-grants-2010_02

HRID 1614374As productuspto-grants-1993_03

HRID 2225013As productuspto-grants-2008_05

Compound notes

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