(1,2-13C2)ethynylbenzene

C8H6 — CID 71309164

IUPAC(1,2-13C2)ethynylbenzene
SMILES[13CH]#[13C]c1ccccc1
InChIInChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1+1,2+1
InChIKeyUEXCJVNBTNXOEH-ZDOIIHCHSA-N
MW104.12 g/mol
LogP1.67
Rot. Bonds

About (1,2-13C2)ethynylbenzene

(1,2-13C2)ethynylbenzene (PubChem CID 71309164) has the molecular formula C8H6 and a molecular weight of 104.12 g/mol. Its IUPAC name is (1,2-13C2)ethynylbenzene.

Molecular Properties

Compound Name(1,2-13C2)ethynylbenzene
PubChem CID71309164
Molecular FormulaC8H6
Molecular Weight104.12 g/mol
Exact Mass104.05
IUPAC Name(1,2-13C2)ethynylbenzene
SMILES[13CH]#[13C]c1ccccc1
InChIInChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1+1,2+1
InChIKeyUEXCJVNBTNXOEH-ZDOIIHCHSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.12
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1,2-13C2)ethynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,2-13C2)ethynylbenzene?
The IUPAC name of (1,2-13C2)ethynylbenzene (CID 71309164) is (1,2-13C2)ethynylbenzene.
What is the SMILES notation for (1,2-13C2)ethynylbenzene?
The canonical SMILES for (1,2-13C2)ethynylbenzene is [13CH]#[13C]c1ccccc1.
What is the InChIKey of (1,2-13C2)ethynylbenzene?
The InChIKey is UEXCJVNBTNXOEH-ZDOIIHCHSA-N. The full InChI is InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1+1,2+1.
What are the key properties of (1,2-13C2)ethynylbenzene?
(1,2-13C2)ethynylbenzene has a molecular weight of 104.12 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-13C2)ethynylbenzene is sourced from PubChem (CID 71309164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).