2-ethynyl-3-methylbenzonitrile

C10H7N — CID 173092424

IUPAC2-ethynyl-3-methylbenzonitrile
SMILESC#Cc1c(C)cccc1C#N
InChIInChI=1S/C10H7N/c1-3-10-8(2)5-4-6-9(10)7-11/h1,4-6H,2H3
InChIKeyGXKGTJTZPSTYKV-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.85
Rot. Bonds

About 2-ethynyl-3-methylbenzonitrile

2-ethynyl-3-methylbenzonitrile (PubChem CID 173092424) has the molecular formula C10H7N and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-ethynyl-3-methylbenzonitrile.

Molecular Properties

Compound Name2-ethynyl-3-methylbenzonitrile
PubChem CID173092424
Molecular FormulaC10H7N
Molecular Weight141.17 g/mol
Exact Mass141.06
IUPAC Name2-ethynyl-3-methylbenzonitrile
SMILESC#Cc1c(C)cccc1C#N
InChIInChI=1S/C10H7N/c1-3-10-8(2)5-4-6-9(10)7-11/h1,4-6H,2H3
InChIKeyGXKGTJTZPSTYKV-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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Related Compounds

2-methylbenzonitrile
CID 162098401
azane;2-methylbenzonitrile
CID 158673628
methanamine;2-methylbenzonitrile
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2-ethynylbenzonitrile
CID 11116074
2-ethynyl-3-(2-methoxyphenyl)benzonitrile
CID 87527012
3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
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3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
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CID 142087520
2-ethynyl-3-piperidin-4-ylbenzonitrile
CID 89444983
1-ethynyl-8-methylnaphthalene
CID 71370768
2-amino-6-methylbenzonitrile;ethane
CID 164904428
2-isocyanato-3-methylbenzonitrile
CID 54290769

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3-methylbenzonitrile?
The IUPAC name of 2-ethynyl-3-methylbenzonitrile (CID 173092424) is 2-ethynyl-3-methylbenzonitrile.
What is the SMILES notation for 2-ethynyl-3-methylbenzonitrile?
The canonical SMILES for 2-ethynyl-3-methylbenzonitrile is C#Cc1c(C)cccc1C#N.
What is the InChIKey of 2-ethynyl-3-methylbenzonitrile?
The InChIKey is GXKGTJTZPSTYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N/c1-3-10-8(2)5-4-6-9(10)7-11/h1,4-6H,2H3.
What are the key properties of 2-ethynyl-3-methylbenzonitrile?
2-ethynyl-3-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 2-ethynyl-3-methylbenzonitrile is sourced from PubChem (CID 173092424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).