4-(2-phenylethynoxy)butanenitrile

C12H11NO — CID 142720134

IUPAC4-(2-phenylethynoxy)butanenitrile
SMILESN#CCCCOC#Cc1ccccc1
InChIInChI=1S/C12H11NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,10H2
InChIKeyJJZCDKWWLJJJEB-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.32
Rot. Bonds3

About 4-(2-phenylethynoxy)butanenitrile

4-(2-phenylethynoxy)butanenitrile (PubChem CID 142720134) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(2-phenylethynoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-phenylethynoxy)butanenitrile
PubChem CID142720134
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(2-phenylethynoxy)butanenitrile
SMILESN#CCCCOC#Cc1ccccc1
InChIInChI=1S/C12H11NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,10H2
InChIKeyJJZCDKWWLJJJEB-UHFFFAOYSA-N
XLogP2.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethynoxy)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
(5R)-5,7-diphenylhept-6-ynenitrile
CID 138911214
(E)-6-[dimethyl(2-phenylethynyl)silyl]hex-5-enenitrile
CID 155931551
5-cyanopentyl benzoate
CID 118627179
(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile
CID 134977334
4-(2-phenylphenoxy)butanenitrile
CID 14751947
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
4-(3-phenoxypropylamino)butanenitrile
CID 60696999
3-cyanopropyl 3-cyanobenzoate
CID 46573563
5-(3-phenoxypropylamino)pentanenitrile
CID 60697093
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynoxy)butanenitrile?
The IUPAC name of 4-(2-phenylethynoxy)butanenitrile (CID 142720134) is 4-(2-phenylethynoxy)butanenitrile.
What is the SMILES notation for 4-(2-phenylethynoxy)butanenitrile?
The canonical SMILES for 4-(2-phenylethynoxy)butanenitrile is N#CCCCOC#Cc1ccccc1.
What is the InChIKey of 4-(2-phenylethynoxy)butanenitrile?
The InChIKey is JJZCDKWWLJJJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,10H2.
What are the key properties of 4-(2-phenylethynoxy)butanenitrile?
4-(2-phenylethynoxy)butanenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynoxy)butanenitrile is sourced from PubChem (CID 142720134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).