2-(2-phenylethoxy)acetonitrile

C10H11NO — CID 5241082

IUPAC2-(2-phenylethoxy)acetonitrile
SMILESN#CCOCCc1ccccc1
InChIInChI=1S/C10H11NO/c11-7-9-12-8-6-10-4-2-1-3-5-10/h1-5H,6,8-9H2
InChIKeyUHWSKAOKIQUUAX-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.77
Rot. Bonds4

About 2-(2-phenylethoxy)acetonitrile

2-(2-phenylethoxy)acetonitrile (PubChem CID 5241082) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(2-phenylethoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-phenylethoxy)acetonitrile
PubChem CID5241082
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(2-phenylethoxy)acetonitrile
SMILESN#CCOCCc1ccccc1
InChIInChI=1S/C10H11NO/c11-7-9-12-8-6-10-4-2-1-3-5-10/h1-5H,6,8-9H2
InChIKeyUHWSKAOKIQUUAX-UHFFFAOYSA-N
XLogP1.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethoxy)acetonitrile?
The IUPAC name of 2-(2-phenylethoxy)acetonitrile (CID 5241082) is 2-(2-phenylethoxy)acetonitrile.
What is the SMILES notation for 2-(2-phenylethoxy)acetonitrile?
The canonical SMILES for 2-(2-phenylethoxy)acetonitrile is N#CCOCCc1ccccc1.
What is the InChIKey of 2-(2-phenylethoxy)acetonitrile?
The InChIKey is UHWSKAOKIQUUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c11-7-9-12-8-6-10-4-2-1-3-5-10/h1-5H,6,8-9H2.
What are the key properties of 2-(2-phenylethoxy)acetonitrile?
2-(2-phenylethoxy)acetonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethoxy)acetonitrile is sourced from PubChem (CID 5241082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).