2-(2-cyanophenyl)but-2-enedinitrile

C11H5N3 — CID 54129763

IUPAC2-(2-cyanophenyl)but-2-enedinitrile
SMILESN#CC=C(C#N)c1ccccc1C#N
InChIInChI=1S/C11H5N3/c12-6-5-10(8-14)11-4-2-1-3-9(11)7-13/h1-5H
InChIKeyVSGYQUHFCULBCW-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.99
Rot. Bonds1

About 2-(2-cyanophenyl)but-2-enedinitrile

2-(2-cyanophenyl)but-2-enedinitrile (PubChem CID 54129763) has the molecular formula C11H5N3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(2-cyanophenyl)but-2-enedinitrile.

Molecular Properties

Compound Name2-(2-cyanophenyl)but-2-enedinitrile
PubChem CID54129763
Molecular FormulaC11H5N3
Molecular Weight179.18 g/mol
Exact Mass179.05
IUPAC Name2-(2-cyanophenyl)but-2-enedinitrile
SMILESN#CC=C(C#N)c1ccccc1C#N
InChIInChI=1S/C11H5N3/c12-6-5-10(8-14)11-4-2-1-3-9(11)7-13/h1-5H
InChIKeyVSGYQUHFCULBCW-UHFFFAOYSA-N
XLogP1.99
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)but-2-enedinitrile?
The IUPAC name of 2-(2-cyanophenyl)but-2-enedinitrile (CID 54129763) is 2-(2-cyanophenyl)but-2-enedinitrile.
What is the SMILES notation for 2-(2-cyanophenyl)but-2-enedinitrile?
The canonical SMILES for 2-(2-cyanophenyl)but-2-enedinitrile is N#CC=C(C#N)c1ccccc1C#N.
What is the InChIKey of 2-(2-cyanophenyl)but-2-enedinitrile?
The InChIKey is VSGYQUHFCULBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3/c12-6-5-10(8-14)11-4-2-1-3-9(11)7-13/h1-5H.
What are the key properties of 2-(2-cyanophenyl)but-2-enedinitrile?
2-(2-cyanophenyl)but-2-enedinitrile has a molecular weight of 179.18 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)but-2-enedinitrile is sourced from PubChem (CID 54129763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).