2-ethynylbenzaldehyde;toluene

C16H14O — CID 174766357

IUPAC2-ethynylbenzaldehyde;toluene
SMILESC#Cc1ccccc1C=O.Cc1ccccc1
InChIInChI=1S/C9H6O.C7H8/c1-2-8-5-3-4-6-9(8)7-10;1-7-5-3-2-4-6-7/h1,3-7H;2-6H,1H3
InChIKeyDAKIVXDCZCUQRI-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.48
Rot. Bonds1

About 2-ethynylbenzaldehyde;toluene

2-ethynylbenzaldehyde;toluene (PubChem CID 174766357) has the molecular formula C16H14O and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-ethynylbenzaldehyde;toluene.

Molecular Properties

Compound Name2-ethynylbenzaldehyde;toluene
PubChem CID174766357
Molecular FormulaC16H14O
Molecular Weight222.29 g/mol
Exact Mass222.10
IUPAC Name2-ethynylbenzaldehyde;toluene
SMILESC#Cc1ccccc1C=O.Cc1ccccc1
InChIInChI=1S/C9H6O.C7H8/c1-2-8-5-3-4-6-9(8)7-10;1-7-5-3-2-4-6-7/h1,3-7H;2-6H,1H3
InChIKeyDAKIVXDCZCUQRI-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-[(E)-2-phenylethenyl]benzene
CID 12890898
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
titanium(2+);toluene
CID 22023820
acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene
CID 143924722
but-1-yne;toluene
CID 160606146
ethane;1-ethynyl-2-methylbenzene
CID 142087520
oxomercury;toluene
CID 174717666
oxozinc;toluene
CID 174379116
2-(3,5-dimethylphenyl)benzaldehyde
CID 61025926
toluene;dihydrochloride
CID 66712893

Frequently Asked Questions

What is the IUPAC name of 2-ethynylbenzaldehyde;toluene?
The IUPAC name of 2-ethynylbenzaldehyde;toluene (CID 174766357) is 2-ethynylbenzaldehyde;toluene.
What is the SMILES notation for 2-ethynylbenzaldehyde;toluene?
The canonical SMILES for 2-ethynylbenzaldehyde;toluene is C#Cc1ccccc1C=O.Cc1ccccc1.
What is the InChIKey of 2-ethynylbenzaldehyde;toluene?
The InChIKey is DAKIVXDCZCUQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O.C7H8/c1-2-8-5-3-4-6-9(8)7-10;1-7-5-3-2-4-6-7/h1,3-7H;2-6H,1H3.
What are the key properties of 2-ethynylbenzaldehyde;toluene?
2-ethynylbenzaldehyde;toluene has a molecular weight of 222.29 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylbenzaldehyde;toluene is sourced from PubChem (CID 174766357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).