2-ethynyl-6-methoxynaphthalene

C13H10O — CID 4586522

IUPAC2-ethynyl-6-methoxynaphthalene
SMILESC#Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C13H10O/c1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10/h1,4-9H,2H3
InChIKeyPATPLTUFXUXNDY-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.83
Rot. Bonds1

About 2-ethynyl-6-methoxynaphthalene

2-ethynyl-6-methoxynaphthalene (PubChem CID 4586522) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-ethynyl-6-methoxynaphthalene.

Molecular Properties

Compound Name2-ethynyl-6-methoxynaphthalene
PubChem CID4586522
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name2-ethynyl-6-methoxynaphthalene
SMILESC#Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C13H10O/c1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10/h1,4-9H,2H3
InChIKeyPATPLTUFXUXNDY-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-6-methoxynaphthalene?
The IUPAC name of 2-ethynyl-6-methoxynaphthalene (CID 4586522) is 2-ethynyl-6-methoxynaphthalene.
What is the SMILES notation for 2-ethynyl-6-methoxynaphthalene?
The canonical SMILES for 2-ethynyl-6-methoxynaphthalene is C#Cc1ccc2cc(OC)ccc2c1.
What is the InChIKey of 2-ethynyl-6-methoxynaphthalene?
The InChIKey is PATPLTUFXUXNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O/c1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10/h1,4-9H,2H3.
What are the key properties of 2-ethynyl-6-methoxynaphthalene?
2-ethynyl-6-methoxynaphthalene has a molecular weight of 182.22 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-6-methoxynaphthalene is sourced from PubChem (CID 4586522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).