2-ethynylbenzonitrile

C9H5N — CID 11116074

IUPAC2-ethynylbenzonitrile
SMILESC#Cc1ccccc1C#N
InChIInChI=1S/C9H5N/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6H
InChIKeyLZSDQLUEGYXDCW-UHFFFAOYSA-N
MW127.15 g/mol
LogP1.54
Rot. Bonds

About 2-ethynylbenzonitrile

2-ethynylbenzonitrile (PubChem CID 11116074) has the molecular formula C9H5N and a molecular weight of 127.15 g/mol. Its IUPAC name is 2-ethynylbenzonitrile.

Molecular Properties

Compound Name2-ethynylbenzonitrile
PubChem CID11116074
Molecular FormulaC9H5N
Molecular Weight127.15 g/mol
Exact Mass127.04
IUPAC Name2-ethynylbenzonitrile
SMILESC#Cc1ccccc1C#N
InChIInChI=1S/C9H5N/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6H
InChIKeyLZSDQLUEGYXDCW-UHFFFAOYSA-N
XLogP1.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 51.54
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-ethynylbenzonitrile?
The IUPAC name of 2-ethynylbenzonitrile (CID 11116074) is 2-ethynylbenzonitrile.
What is the SMILES notation for 2-ethynylbenzonitrile?
The canonical SMILES for 2-ethynylbenzonitrile is C#Cc1ccccc1C#N.
What is the InChIKey of 2-ethynylbenzonitrile?
The InChIKey is LZSDQLUEGYXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6H.
What are the key properties of 2-ethynylbenzonitrile?
2-ethynylbenzonitrile has a molecular weight of 127.15 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylbenzonitrile is sourced from PubChem (CID 11116074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).