1-ethynyl-3-ethynylbenzene

C10H5+ — CID 102097172

IUPAC1-ethynyl-3-ethynylbenzene
SMILES[C+]#Cc1cccc(C#C)c1
InChIInChI=1S/C10H5/c1-3-9-6-5-7-10(4-2)8-9/h1,5-8H/q+1
InChIKeySFBPHBQSMLNBDU-UHFFFAOYSA-N
MW125.15 g/mol
LogP1.61
Rot. Bonds

About 1-ethynyl-3-ethynylbenzene

1-ethynyl-3-ethynylbenzene (PubChem CID 102097172) has the molecular formula C10H5+ and a molecular weight of 125.15 g/mol. Its IUPAC name is 1-ethynyl-3-ethynylbenzene.

Molecular Properties

Compound Name1-ethynyl-3-ethynylbenzene
PubChem CID102097172
Molecular FormulaC10H5+
Molecular Weight125.15 g/mol
Exact Mass125.04
IUPAC Name1-ethynyl-3-ethynylbenzene
SMILES[C+]#Cc1cccc(C#C)c1
InChIInChI=1S/C10H5/c1-3-9-6-5-7-10(4-2)8-9/h1,5-8H/q+1
InChIKeySFBPHBQSMLNBDU-UHFFFAOYSA-N
XLogP1.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
3,5-bis[2-(3-ethynylphenyl)ethynyl]pyridine
CID 15911031
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 101491544
(1,2-13C2)ethynylbenzene
CID 71309164
3-ethynylbenzaldehyde
CID 2771644
(3-Ethynylphenyl)(dimethyl)silane
CID 119078863
N-chloro-3-ethynylaniline
CID 121296947
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
(3-ethynylphenyl) thiohypochlorite
CID 87439455
(3-ethynylphenyl)-(4-ethynylphenyl)methanone
CID 22494575
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-ethynylbenzene?
The IUPAC name of 1-ethynyl-3-ethynylbenzene (CID 102097172) is 1-ethynyl-3-ethynylbenzene.
What is the SMILES notation for 1-ethynyl-3-ethynylbenzene?
The canonical SMILES for 1-ethynyl-3-ethynylbenzene is [C+]#Cc1cccc(C#C)c1.
What is the InChIKey of 1-ethynyl-3-ethynylbenzene?
The InChIKey is SFBPHBQSMLNBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5/c1-3-9-6-5-7-10(4-2)8-9/h1,5-8H/q+1.
What are the key properties of 1-ethynyl-3-ethynylbenzene?
1-ethynyl-3-ethynylbenzene has a molecular weight of 125.15 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-ethynylbenzene is sourced from PubChem (CID 102097172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).