1-ethynyl-3-propa-1,2-dienylbenzene

C11H8 — CID 143581465

IUPAC1-ethynyl-3-propa-1,2-dienylbenzene
SMILESC#Cc1cccc(C=C=C)c1
InChIInChI=1S/C11H8/c1-3-6-11-8-5-7-10(4-2)9-11/h2,5-9H,1H2
InChIKeyFSXOQKITHQDZNP-UHFFFAOYSA-N
MW140.19 g/mol
LogP2.47
Rot. Bonds1

About 1-ethynyl-3-propa-1,2-dienylbenzene

1-ethynyl-3-propa-1,2-dienylbenzene (PubChem CID 143581465) has the molecular formula C11H8 and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-ethynyl-3-propa-1,2-dienylbenzene.

Molecular Properties

Compound Name1-ethynyl-3-propa-1,2-dienylbenzene
PubChem CID143581465
Molecular FormulaC11H8
Molecular Weight140.19 g/mol
Exact Mass140.06
IUPAC Name1-ethynyl-3-propa-1,2-dienylbenzene
SMILESC#Cc1cccc(C=C=C)c1
InChIInChI=1S/C11H8/c1-3-6-11-8-5-7-10(4-2)9-11/h2,5-9H,1H2
InChIKeyFSXOQKITHQDZNP-UHFFFAOYSA-N
XLogP2.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 52.47
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

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CID 2771644
3-(3-ethynylphenyl)prop-2-enal
CID 169458723
3-(3-ethynylphenyl)-N-methylprop-2-en-1-amine
CID 169473160
1-phenoxy-3-propa-1,2-dienylbenzene
CID 15419608
2-[(E)-2-(3-ethynylphenyl)ethenyl]-6-methylpyridine
CID 18763112
4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
CID 170495317
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
1-ethynyl-3-ethynylbenzene
CID 102097172
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
CID 14513202
CID 142234695
CID 142234695
(4-fluorophenyl)-(3-propa-1,2-dienylphenyl)methanone
CID 150735803

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-propa-1,2-dienylbenzene?
The IUPAC name of 1-ethynyl-3-propa-1,2-dienylbenzene (CID 143581465) is 1-ethynyl-3-propa-1,2-dienylbenzene.
What is the SMILES notation for 1-ethynyl-3-propa-1,2-dienylbenzene?
The canonical SMILES for 1-ethynyl-3-propa-1,2-dienylbenzene is C#Cc1cccc(C=C=C)c1.
What is the InChIKey of 1-ethynyl-3-propa-1,2-dienylbenzene?
The InChIKey is FSXOQKITHQDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8/c1-3-6-11-8-5-7-10(4-2)9-11/h2,5-9H,1H2.
What are the key properties of 1-ethynyl-3-propa-1,2-dienylbenzene?
1-ethynyl-3-propa-1,2-dienylbenzene has a molecular weight of 140.19 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-propa-1,2-dienylbenzene is sourced from PubChem (CID 143581465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).