2-ethynyl-1,4-dimethylbenzene

C10H10 — CID 15312288

IUPAC2-ethynyl-1,4-dimethylbenzene
SMILESC#Cc1cc(C)ccc1C
InChIInChI=1S/C10H10/c1-4-10-7-8(2)5-6-9(10)3/h1,5-7H,2-3H3
InChIKeyUNUIVBVNLZPXCR-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.28
Rot. Bonds

About 2-ethynyl-1,4-dimethylbenzene

2-ethynyl-1,4-dimethylbenzene (PubChem CID 15312288) has the molecular formula C10H10 and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-ethynyl-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-ethynyl-1,4-dimethylbenzene
PubChem CID15312288
Molecular FormulaC10H10
Molecular Weight130.19 g/mol
Exact Mass130.08
IUPAC Name2-ethynyl-1,4-dimethylbenzene
SMILESC#Cc1cc(C)ccc1C
InChIInChI=1S/C10H10/c1-4-10-7-8(2)5-6-9(10)3/h1,5-7H,2-3H3
InChIKeyUNUIVBVNLZPXCR-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,4-dimethylbenzene?
The IUPAC name of 2-ethynyl-1,4-dimethylbenzene (CID 15312288) is 2-ethynyl-1,4-dimethylbenzene.
What is the SMILES notation for 2-ethynyl-1,4-dimethylbenzene?
The canonical SMILES for 2-ethynyl-1,4-dimethylbenzene is C#Cc1cc(C)ccc1C.
What is the InChIKey of 2-ethynyl-1,4-dimethylbenzene?
The InChIKey is UNUIVBVNLZPXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10/c1-4-10-7-8(2)5-6-9(10)3/h1,5-7H,2-3H3.
What are the key properties of 2-ethynyl-1,4-dimethylbenzene?
2-ethynyl-1,4-dimethylbenzene has a molecular weight of 130.19 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,4-dimethylbenzene is sourced from PubChem (CID 15312288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).