ethane;1-ethynyl-2-methylbenzene

C11H14 — CID 142087520

IUPACethane;1-ethynyl-2-methylbenzene
SMILESC#Cc1ccccc1C.CC
InChIInChI=1S/C9H8.C2H6/c1-3-9-7-5-4-6-8(9)2;1-2/h1,4-7H,2H3;1-2H3
InChIKeyBRQOSTSVLPOZDU-UHFFFAOYSA-N
MW146.23 g/mol
LogP3.00
Rot. Bonds

About ethane;1-ethynyl-2-methylbenzene

ethane;1-ethynyl-2-methylbenzene (PubChem CID 142087520) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is ethane;1-ethynyl-2-methylbenzene.

Molecular Properties

Compound Nameethane;1-ethynyl-2-methylbenzene
PubChem CID142087520
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Nameethane;1-ethynyl-2-methylbenzene
SMILESC#Cc1ccccc1C.CC
InChIInChI=1S/C9H8.C2H6/c1-3-9-7-5-4-6-8(9)2;1-2/h1,4-7H,2H3;1-2H3
InChIKeyBRQOSTSVLPOZDU-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 53.00
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 ethane;1-ethynyl-2-methylbenzene?
The IUPAC name of ethane;1-ethynyl-2-methylbenzene (CID 142087520) is ethane;1-ethynyl-2-methylbenzene.
What is the SMILES notation for ethane;1-ethynyl-2-methylbenzene?
The canonical SMILES for ethane;1-ethynyl-2-methylbenzene is C#Cc1ccccc1C.CC.
What is the InChIKey of ethane;1-ethynyl-2-methylbenzene?
The InChIKey is BRQOSTSVLPOZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C2H6/c1-3-9-7-5-4-6-8(9)2;1-2/h1,4-7H,2H3;1-2H3.
What are the key properties of ethane;1-ethynyl-2-methylbenzene?
ethane;1-ethynyl-2-methylbenzene has a molecular weight of 146.23 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethynyl-2-methylbenzene is sourced from PubChem (CID 142087520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).