2-phenylpent-4-ynenitrile

C11H9N — CID 121216433

IUPAC2-phenylpent-4-ynenitrile
SMILESC#CCC(C#N)c1ccccc1
InChIInChI=1S/C11H9N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h1,3-5,7-8,11H,6H2
InChIKeyHRLHOVNGLLZLNP-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.32
Rot. Bonds2

About 2-phenylpent-4-ynenitrile

2-phenylpent-4-ynenitrile (PubChem CID 121216433) has the molecular formula C11H9N and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-phenylpent-4-ynenitrile.

Molecular Properties

Compound Name2-phenylpent-4-ynenitrile
PubChem CID121216433
Molecular FormulaC11H9N
Molecular Weight155.20 g/mol
Exact Mass155.07
IUPAC Name2-phenylpent-4-ynenitrile
SMILESC#CCC(C#N)c1ccccc1
InChIInChI=1S/C11H9N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h1,3-5,7-8,11H,6H2
InChIKeyHRLHOVNGLLZLNP-UHFFFAOYSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.32
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

3-hydroxy-2-phenylpropanenitrile
CID 11008065
ethane;2-phenylbutanenitrile
CID 91343198
4-bromo-2-phenylbutanenitrile
CID 21424265
3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814
3-(1-phenylethylamino)hex-5-ynenitrile
CID 87356844
4,4-diethoxy-2-phenylbutanenitrile
CID 13486179
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
1,1-diphenylpent-4-yn-2-amine
CID 55052593
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
2-phenylpent-4-ynal
CID 14713497

Frequently Asked Questions

What is the IUPAC name of 2-phenylpent-4-ynenitrile?
The IUPAC name of 2-phenylpent-4-ynenitrile (CID 121216433) is 2-phenylpent-4-ynenitrile.
What is the SMILES notation for 2-phenylpent-4-ynenitrile?
The canonical SMILES for 2-phenylpent-4-ynenitrile is C#CCC(C#N)c1ccccc1.
What is the InChIKey of 2-phenylpent-4-ynenitrile?
The InChIKey is HRLHOVNGLLZLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h1,3-5,7-8,11H,6H2.
What are the key properties of 2-phenylpent-4-ynenitrile?
2-phenylpent-4-ynenitrile has a molecular weight of 155.20 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpent-4-ynenitrile is sourced from PubChem (CID 121216433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).