3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile

C14H21N3O3 — CID 161034236

IUPAC3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(C)(COCCC#N)COCCC#N
InChIInChI=1S/C14H21N3O3/c1-14(11-18-8-3-5-15,12-19-9-4-6-16)13-20-10-7-17-2/h3-4,7-13H2,1H3
InChIKeyUAAQOHWOQBDQKU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds12

About 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile

3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile (PubChem CID 161034236) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile
PubChem CID161034236
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(C)(COCCC#N)COCCC#N
InChIInChI=1S/C14H21N3O3/c1-14(11-18-8-3-5-15,12-19-9-4-6-16)13-20-10-7-17-2/h3-4,7-13H2,1H3
InChIKeyUAAQOHWOQBDQKU-UHFFFAOYSA-N
XLogP1.79
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile (CID 161034236) is 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile is [C-]#[N+]CCOCC(C)(COCCC#N)COCCC#N.
What is the InChIKey of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile?
The InChIKey is UAAQOHWOQBDQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(11-18-8-3-5-15,12-19-9-4-6-16)13-20-10-7-17-2/h3-4,7-13H2,1H3.
What are the key properties of 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile?
3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile has a molecular weight of 279.34 g/mol, XLogP of 1.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-methylpropoxy]propanenitrile is sourced from PubChem (CID 161034236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).