5-ethynyl-2-methylbenzonitrile

C10H7N — CID 130536569

IUPAC5-ethynyl-2-methylbenzonitrile
SMILESC#Cc1ccc(C)c(C#N)c1
InChIInChI=1S/C10H7N/c1-3-9-5-4-8(2)10(6-9)7-11/h1,4-6H,2H3
InChIKeyVFLYZUZQOGTFOQ-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.85
Rot. Bonds

About 5-ethynyl-2-methylbenzonitrile

5-ethynyl-2-methylbenzonitrile (PubChem CID 130536569) has the molecular formula C10H7N and a molecular weight of 141.17 g/mol. Its IUPAC name is 5-ethynyl-2-methylbenzonitrile.

Molecular Properties

Compound Name5-ethynyl-2-methylbenzonitrile
PubChem CID130536569
Molecular FormulaC10H7N
Molecular Weight141.17 g/mol
Exact Mass141.06
IUPAC Name5-ethynyl-2-methylbenzonitrile
SMILESC#Cc1ccc(C)c(C#N)c1
InChIInChI=1S/C10H7N/c1-3-9-5-4-8(2)10(6-9)7-11/h1,4-6H,2H3
InChIKeyVFLYZUZQOGTFOQ-UHFFFAOYSA-N
XLogP1.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.85
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 5-ethynyl-2-methylbenzonitrile?
The IUPAC name of 5-ethynyl-2-methylbenzonitrile (CID 130536569) is 5-ethynyl-2-methylbenzonitrile.
What is the SMILES notation for 5-ethynyl-2-methylbenzonitrile?
The canonical SMILES for 5-ethynyl-2-methylbenzonitrile is C#Cc1ccc(C)c(C#N)c1.
What is the InChIKey of 5-ethynyl-2-methylbenzonitrile?
The InChIKey is VFLYZUZQOGTFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N/c1-3-9-5-4-8(2)10(6-9)7-11/h1,4-6H,2H3.
What are the key properties of 5-ethynyl-2-methylbenzonitrile?
5-ethynyl-2-methylbenzonitrile has a molecular weight of 141.17 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methylbenzonitrile is sourced from PubChem (CID 130536569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).