4-but-2-ynylbenzonitrile

C11H9N — CID 143961850

IUPAC4-but-2-ynylbenzonitrile
SMILESCC#CCc1ccc(C#N)cc1
InChIInChI=1S/C11H9N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,4H2,1H3
InChIKeyBGYMNUAKLFDPOP-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.12
Rot. Bonds1

About 4-but-2-ynylbenzonitrile

4-but-2-ynylbenzonitrile (PubChem CID 143961850) has the molecular formula C11H9N and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-but-2-ynylbenzonitrile.

Molecular Properties

Compound Name4-but-2-ynylbenzonitrile
PubChem CID143961850
Molecular FormulaC11H9N
Molecular Weight155.20 g/mol
Exact Mass155.07
IUPAC Name4-but-2-ynylbenzonitrile
SMILESCC#CCc1ccc(C#N)cc1
InChIInChI=1S/C11H9N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,4H2,1H3
InChIKeyBGYMNUAKLFDPOP-UHFFFAOYSA-N
XLogP2.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.12
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 4-but-2-ynylbenzonitrile?
The IUPAC name of 4-but-2-ynylbenzonitrile (CID 143961850) is 4-but-2-ynylbenzonitrile.
What is the SMILES notation for 4-but-2-ynylbenzonitrile?
The canonical SMILES for 4-but-2-ynylbenzonitrile is CC#CCc1ccc(C#N)cc1.
What is the InChIKey of 4-but-2-ynylbenzonitrile?
The InChIKey is BGYMNUAKLFDPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,4H2,1H3.
What are the key properties of 4-but-2-ynylbenzonitrile?
4-but-2-ynylbenzonitrile has a molecular weight of 155.20 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynylbenzonitrile is sourced from PubChem (CID 143961850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).