1-ethynyl-4-methoxybenzene

C9H7O+ — CID 135040503

IUPAC1-ethynyl-4-methoxybenzene
SMILES[C+]#Cc1ccc(OC)cc1
InChIInChI=1S/C9H7O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,2H3/q+1
InChIKeyOAKRBQYLYDWTPG-UHFFFAOYSA-N
MW131.15 g/mol
LogP1.63
Rot. Bonds1

About 1-ethynyl-4-methoxybenzene

1-ethynyl-4-methoxybenzene (PubChem CID 135040503) has the molecular formula C9H7O+ and a molecular weight of 131.15 g/mol. Its IUPAC name is 1-ethynyl-4-methoxybenzene.

Molecular Properties

Compound Name1-ethynyl-4-methoxybenzene
PubChem CID135040503
Molecular FormulaC9H7O+
Molecular Weight131.15 g/mol
Exact Mass131.05
IUPAC Name1-ethynyl-4-methoxybenzene
SMILES[C+]#Cc1ccc(OC)cc1
InChIInChI=1S/C9H7O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,2H3/q+1
InChIKeyOAKRBQYLYDWTPG-UHFFFAOYSA-N
XLogP1.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-ethynyl-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-methoxybenzene?
The IUPAC name of 1-ethynyl-4-methoxybenzene (CID 135040503) is 1-ethynyl-4-methoxybenzene.
What is the SMILES notation for 1-ethynyl-4-methoxybenzene?
The canonical SMILES for 1-ethynyl-4-methoxybenzene is [C+]#Cc1ccc(OC)cc1.
What is the InChIKey of 1-ethynyl-4-methoxybenzene?
The InChIKey is OAKRBQYLYDWTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,2H3/q+1.
What are the key properties of 1-ethynyl-4-methoxybenzene?
1-ethynyl-4-methoxybenzene has a molecular weight of 131.15 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methoxybenzene is sourced from PubChem (CID 135040503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).