2,2-diethoxy-2-methoxyacetonitrile

C7H13NO3 — CID 173433475

IUPAC2,2-diethoxy-2-methoxyacetonitrile
SMILESCCOC(C#N)(OC)OCC
InChIInChI=1S/C7H13NO3/c1-4-10-7(6-8,9-3)11-5-2/h4-5H2,1-3H3
InChIKeyQXBAAYADNOXHCP-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.88
Rot. Bonds5

About 2,2-diethoxy-2-methoxyacetonitrile

2,2-diethoxy-2-methoxyacetonitrile (PubChem CID 173433475) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2,2-diethoxy-2-methoxyacetonitrile.

Molecular Properties

Compound Name2,2-diethoxy-2-methoxyacetonitrile
PubChem CID173433475
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name2,2-diethoxy-2-methoxyacetonitrile
SMILESCCOC(C#N)(OC)OCC
InChIInChI=1S/C7H13NO3/c1-4-10-7(6-8,9-3)11-5-2/h4-5H2,1-3H3
InChIKeyQXBAAYADNOXHCP-UHFFFAOYSA-N
XLogP0.88
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-2-methoxyacetonitrile?
The IUPAC name of 2,2-diethoxy-2-methoxyacetonitrile (CID 173433475) is 2,2-diethoxy-2-methoxyacetonitrile.
What is the SMILES notation for 2,2-diethoxy-2-methoxyacetonitrile?
The canonical SMILES for 2,2-diethoxy-2-methoxyacetonitrile is CCOC(C#N)(OC)OCC.
What is the InChIKey of 2,2-diethoxy-2-methoxyacetonitrile?
The InChIKey is QXBAAYADNOXHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-10-7(6-8,9-3)11-5-2/h4-5H2,1-3H3.
What are the key properties of 2,2-diethoxy-2-methoxyacetonitrile?
2,2-diethoxy-2-methoxyacetonitrile has a molecular weight of 159.19 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-2-methoxyacetonitrile is sourced from PubChem (CID 173433475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).