4-(2-ethenylphenyl)but-3-ynenitrile

C12H9N — CID 170474352

IUPAC4-(2-ethenylphenyl)but-3-ynenitrile
SMILESC=Cc1ccccc1C#CCC#N
InChIInChI=1S/C12H9N/c1-2-11-7-3-4-8-12(11)9-5-6-10-13/h2-4,7-8H,1,6H2
InChIKeyYKSDSGBXJCAVFC-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.59
Rot. Bonds1

About 4-(2-ethenylphenyl)but-3-ynenitrile

4-(2-ethenylphenyl)but-3-ynenitrile (PubChem CID 170474352) has the molecular formula C12H9N and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(2-ethenylphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-ethenylphenyl)but-3-ynenitrile
PubChem CID170474352
Molecular FormulaC12H9N
Molecular Weight167.21 g/mol
Exact Mass167.07
IUPAC Name4-(2-ethenylphenyl)but-3-ynenitrile
SMILESC=Cc1ccccc1C#CCC#N
InChIInChI=1S/C12H9N/c1-2-11-7-3-4-8-12(11)9-5-6-10-13/h2-4,7-8H,1,6H2
InChIKeyYKSDSGBXJCAVFC-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.59
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-(2-ethenylphenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-ethenylphenyl)but-3-ynenitrile (CID 170474352) is 4-(2-ethenylphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-ethenylphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-ethenylphenyl)but-3-ynenitrile is C=Cc1ccccc1C#CCC#N.
What is the InChIKey of 4-(2-ethenylphenyl)but-3-ynenitrile?
The InChIKey is YKSDSGBXJCAVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N/c1-2-11-7-3-4-8-12(11)9-5-6-10-13/h2-4,7-8H,1,6H2.
What are the key properties of 4-(2-ethenylphenyl)but-3-ynenitrile?
4-(2-ethenylphenyl)but-3-ynenitrile has a molecular weight of 167.21 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenylphenyl)but-3-ynenitrile is sourced from PubChem (CID 170474352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).