2-(2-prop-2-ynoxyethoxy)acetonitrile

C7H9NO2 — CID 131979201

IUPAC2-(2-prop-2-ynoxyethoxy)acetonitrile
SMILESC#CCOCCOCC#N
InChIInChI=1S/C7H9NO2/c1-2-4-9-6-7-10-5-3-8/h1H,4-7H2
InChIKeyLIHPHVZSLNGDNQ-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.18
Rot. Bonds5

About 2-(2-prop-2-ynoxyethoxy)acetonitrile

2-(2-prop-2-ynoxyethoxy)acetonitrile (PubChem CID 131979201) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-(2-prop-2-ynoxyethoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-prop-2-ynoxyethoxy)acetonitrile
PubChem CID131979201
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-(2-prop-2-ynoxyethoxy)acetonitrile
SMILESC#CCOCCOCC#N
InChIInChI=1S/C7H9NO2/c1-2-4-9-6-7-10-5-3-8/h1H,4-7H2
InChIKeyLIHPHVZSLNGDNQ-UHFFFAOYSA-N
XLogP0.18
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-prop-2-ynoxyethoxy)acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-ynoxyethoxy)acetonitrile?
The IUPAC name of 2-(2-prop-2-ynoxyethoxy)acetonitrile (CID 131979201) is 2-(2-prop-2-ynoxyethoxy)acetonitrile.
What is the SMILES notation for 2-(2-prop-2-ynoxyethoxy)acetonitrile?
The canonical SMILES for 2-(2-prop-2-ynoxyethoxy)acetonitrile is C#CCOCCOCC#N.
What is the InChIKey of 2-(2-prop-2-ynoxyethoxy)acetonitrile?
The InChIKey is LIHPHVZSLNGDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-4-9-6-7-10-5-3-8/h1H,4-7H2.
What are the key properties of 2-(2-prop-2-ynoxyethoxy)acetonitrile?
2-(2-prop-2-ynoxyethoxy)acetonitrile has a molecular weight of 139.15 g/mol, XLogP of 0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-ynoxyethoxy)acetonitrile is sourced from PubChem (CID 131979201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).