1,2-diethynyl-3,5-dimethylbenzene

C12H10 — CID 139658903

IUPAC1,2-diethynyl-3,5-dimethylbenzene
SMILESC#Cc1cc(C)cc(C)c1C#C
InChIInChI=1S/C12H10/c1-5-11-8-9(3)7-10(4)12(11)6-2/h1-2,7-8H,3-4H3
InChIKeyFDZKIGZMVHQEDH-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.27
Rot. Bonds

About 1,2-diethynyl-3,5-dimethylbenzene

1,2-diethynyl-3,5-dimethylbenzene (PubChem CID 139658903) has the molecular formula C12H10 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,2-diethynyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name1,2-diethynyl-3,5-dimethylbenzene
PubChem CID139658903
Molecular FormulaC12H10
Molecular Weight154.21 g/mol
Exact Mass154.08
IUPAC Name1,2-diethynyl-3,5-dimethylbenzene
SMILESC#Cc1cc(C)cc(C)c1C#C
InChIInChI=1S/C12H10/c1-5-11-8-9(3)7-10(4)12(11)6-2/h1-2,7-8H,3-4H3
InChIKeyFDZKIGZMVHQEDH-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.27
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 1,2-diethynyl-3,5-dimethylbenzene?
The IUPAC name of 1,2-diethynyl-3,5-dimethylbenzene (CID 139658903) is 1,2-diethynyl-3,5-dimethylbenzene.
What is the SMILES notation for 1,2-diethynyl-3,5-dimethylbenzene?
The canonical SMILES for 1,2-diethynyl-3,5-dimethylbenzene is C#Cc1cc(C)cc(C)c1C#C.
What is the InChIKey of 1,2-diethynyl-3,5-dimethylbenzene?
The InChIKey is FDZKIGZMVHQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10/c1-5-11-8-9(3)7-10(4)12(11)6-2/h1-2,7-8H,3-4H3.
What are the key properties of 1,2-diethynyl-3,5-dimethylbenzene?
1,2-diethynyl-3,5-dimethylbenzene has a molecular weight of 154.21 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethynyl-3,5-dimethylbenzene is sourced from PubChem (CID 139658903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).