3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile

C14H21N3O4 — CID 153300829

IUPAC3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(CO)(COCCC#N)COCCC#N
InChIInChI=1S/C14H21N3O4/c1-17-6-9-21-13-14(10-18,11-19-7-2-4-15)12-20-8-3-5-16/h18H,2-3,6-13H2
InChIKeyRVGHDUNRQOTATB-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.76
Rot. Bonds13

About 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile

3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile (PubChem CID 153300829) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
PubChem CID153300829
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(CO)(COCCC#N)COCCC#N
InChIInChI=1S/C14H21N3O4/c1-17-6-9-21-13-14(10-18,11-19-7-2-4-15)12-20-8-3-5-16/h18H,2-3,6-13H2
InChIKeyRVGHDUNRQOTATB-UHFFFAOYSA-N
XLogP0.76
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile (CID 153300829) is 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile is [C-]#[N+]CCOCC(CO)(COCCC#N)COCCC#N.
What is the InChIKey of 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
The InChIKey is RVGHDUNRQOTATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-17-6-9-21-13-14(10-18,11-19-7-2-4-15)12-20-8-3-5-16/h18H,2-3,6-13H2.
What are the key properties of 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile?
3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile has a molecular weight of 295.34 g/mol, XLogP of 0.76, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethoxymethyl)-2-(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile is sourced from PubChem (CID 153300829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).