3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile

C14H24N2O3 — CID 157062026

IUPAC3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(C)(COCCC)COCCC#N
InChIInChI=1S/C14H24N2O3/c1-4-8-17-11-14(2,12-18-9-5-6-15)13-19-10-7-16-3/h4-5,7-13H2,1-2H3
InChIKeyABLCKSUULMTTCO-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.29
Rot. Bonds12

About 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile

3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile (PubChem CID 157062026) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile
PubChem CID157062026
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(C)(COCCC)COCCC#N
InChIInChI=1S/C14H24N2O3/c1-4-8-17-11-14(2,12-18-9-5-6-15)13-19-10-7-16-3/h4-5,7-13H2,1-2H3
InChIKeyABLCKSUULMTTCO-UHFFFAOYSA-N
XLogP2.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile?
The IUPAC name of 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile (CID 157062026) is 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile?
The canonical SMILES for 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile is [C-]#[N+]CCOCC(C)(COCCC)COCCC#N.
What is the InChIKey of 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile?
The InChIKey is ABLCKSUULMTTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-4-8-17-11-14(2,12-18-9-5-6-15)13-19-10-7-16-3/h4-5,7-13H2,1-2H3.
What are the key properties of 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile?
3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile has a molecular weight of 268.36 g/mol, XLogP of 2.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-isocyanoethoxymethyl)-2-methyl-3-propoxypropoxy]propanenitrile is sourced from PubChem (CID 157062026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).