4-ethynyl-6-methyl-1,3-benzodioxole

C10H8O2 — CID 89425862

IUPAC4-ethynyl-6-methyl-1,3-benzodioxole
SMILESC#Cc1cc(C)cc2c1OCO2
InChIInChI=1S/C10H8O2/c1-3-8-4-7(2)5-9-10(8)12-6-11-9/h1,4-5H,6H2,2H3
InChIKeyMXGQLPSMVPRPDA-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.71
Rot. Bonds

About 4-ethynyl-6-methyl-1,3-benzodioxole

4-ethynyl-6-methyl-1,3-benzodioxole (PubChem CID 89425862) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-ethynyl-6-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-ethynyl-6-methyl-1,3-benzodioxole
PubChem CID89425862
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name4-ethynyl-6-methyl-1,3-benzodioxole
SMILESC#Cc1cc(C)cc2c1OCO2
InChIInChI=1S/C10H8O2/c1-3-8-4-7(2)5-9-10(8)12-6-11-9/h1,4-5H,6H2,2H3
InChIKeyMXGQLPSMVPRPDA-UHFFFAOYSA-N
XLogP1.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethynyl-6-methyl-1,3-benzodioxole?
The IUPAC name of 4-ethynyl-6-methyl-1,3-benzodioxole (CID 89425862) is 4-ethynyl-6-methyl-1,3-benzodioxole.
What is the SMILES notation for 4-ethynyl-6-methyl-1,3-benzodioxole?
The canonical SMILES for 4-ethynyl-6-methyl-1,3-benzodioxole is C#Cc1cc(C)cc2c1OCO2.
What is the InChIKey of 4-ethynyl-6-methyl-1,3-benzodioxole?
The InChIKey is MXGQLPSMVPRPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-3-8-4-7(2)5-9-10(8)12-6-11-9/h1,4-5H,6H2,2H3.
What are the key properties of 4-ethynyl-6-methyl-1,3-benzodioxole?
4-ethynyl-6-methyl-1,3-benzodioxole has a molecular weight of 160.17 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-6-methyl-1,3-benzodioxole is sourced from PubChem (CID 89425862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).