5-ethynyl-6-phenyl-1,3-benzodioxole

C15H10O2 — CID 172909317

IUPAC5-ethynyl-6-phenyl-1,3-benzodioxole
SMILESC#Cc1cc2c(cc1-c1ccccc1)OCO2
InChIInChI=1S/C15H10O2/c1-2-11-8-14-15(17-10-16-14)9-13(11)12-6-4-3-5-7-12/h1,3-9H,10H2
InChIKeySHGFQHTWBFNNAZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP3.06
Rot. Bonds1

About 5-ethynyl-6-phenyl-1,3-benzodioxole

5-ethynyl-6-phenyl-1,3-benzodioxole (PubChem CID 172909317) has the molecular formula C15H10O2 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-ethynyl-6-phenyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-ethynyl-6-phenyl-1,3-benzodioxole
PubChem CID172909317
Molecular FormulaC15H10O2
Molecular Weight222.24 g/mol
Exact Mass222.07
IUPAC Name5-ethynyl-6-phenyl-1,3-benzodioxole
SMILESC#Cc1cc2c(cc1-c1ccccc1)OCO2
InChIInChI=1S/C15H10O2/c1-2-11-8-14-15(17-10-16-14)9-13(11)12-6-4-3-5-7-12/h1,3-9H,10H2
InChIKeySHGFQHTWBFNNAZ-UHFFFAOYSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 53.06
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 5-ethynyl-6-phenyl-1,3-benzodioxole?
The IUPAC name of 5-ethynyl-6-phenyl-1,3-benzodioxole (CID 172909317) is 5-ethynyl-6-phenyl-1,3-benzodioxole.
What is the SMILES notation for 5-ethynyl-6-phenyl-1,3-benzodioxole?
The canonical SMILES for 5-ethynyl-6-phenyl-1,3-benzodioxole is C#Cc1cc2c(cc1-c1ccccc1)OCO2.
What is the InChIKey of 5-ethynyl-6-phenyl-1,3-benzodioxole?
The InChIKey is SHGFQHTWBFNNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2/c1-2-11-8-14-15(17-10-16-14)9-13(11)12-6-4-3-5-7-12/h1,3-9H,10H2.
What are the key properties of 5-ethynyl-6-phenyl-1,3-benzodioxole?
5-ethynyl-6-phenyl-1,3-benzodioxole has a molecular weight of 222.24 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-phenyl-1,3-benzodioxole is sourced from PubChem (CID 172909317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).