2-propan-2-ylselanylethynylbenzene

C11H12Se — CID 14247979

IUPAC2-propan-2-ylselanylethynylbenzene
SMILESCC(C)[Se]C#Cc1ccccc1
InChIInChI=1S/C11H12Se/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,1-2H3
InChIKeyRCRBXMAYPABLMT-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.53
Rot. Bonds1

About 2-propan-2-ylselanylethynylbenzene

2-propan-2-ylselanylethynylbenzene (PubChem CID 14247979) has the molecular formula C11H12Se and a molecular weight of 223.18 g/mol. Its IUPAC name is 2-propan-2-ylselanylethynylbenzene.

Molecular Properties

Compound Name2-propan-2-ylselanylethynylbenzene
PubChem CID14247979
Molecular FormulaC11H12Se
Molecular Weight223.18 g/mol
Exact Mass224.01
IUPAC Name2-propan-2-ylselanylethynylbenzene
SMILESCC(C)[Se]C#Cc1ccccc1
InChIInChI=1S/C11H12Se/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,1-2H3
InChIKeyRCRBXMAYPABLMT-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-propan-2-ylselanylethynylbenzene 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 2-propan-2-ylselanylethynylbenzene?
The IUPAC name of 2-propan-2-ylselanylethynylbenzene (CID 14247979) is 2-propan-2-ylselanylethynylbenzene.
What is the SMILES notation for 2-propan-2-ylselanylethynylbenzene?
The canonical SMILES for 2-propan-2-ylselanylethynylbenzene is CC(C)[Se]C#Cc1ccccc1.
What is the InChIKey of 2-propan-2-ylselanylethynylbenzene?
The InChIKey is RCRBXMAYPABLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Se/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,1-2H3.
What are the key properties of 2-propan-2-ylselanylethynylbenzene?
2-propan-2-ylselanylethynylbenzene has a molecular weight of 223.18 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylselanylethynylbenzene is sourced from PubChem (CID 14247979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).