2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile

C7H10N2O2 — CID 123783020

IUPAC2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile
SMILES[C-]#[N+]CCOC(C)OCC#N
InChIInChI=1S/C7H10N2O2/c1-7(10-5-3-8)11-6-4-9-2/h7H,4-6H2,1H3
InChIKeyOBPPVKPPCOMTFJ-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.81
Rot. Bonds5

About 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile

2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile (PubChem CID 123783020) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile
PubChem CID123783020
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile
SMILES[C-]#[N+]CCOC(C)OCC#N
InChIInChI=1S/C7H10N2O2/c1-7(10-5-3-8)11-6-4-9-2/h7H,4-6H2,1H3
InChIKeyOBPPVKPPCOMTFJ-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
2-(1,1,1-trifluoropropan-2-yloxy)acetonitrile
CID 66276756
3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
CID 23569594
2-(3-methylbutoxy)acetonitrile
CID 24695649
1-isocyanooctane;8-isocyanooctanenitrile
CID 161128912
cyanomethyl isocyanomethyl carbonate
CID 123800148
4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile
CID 140704386
1-chloro-1-(2-isocyanoethoxy)-2,2-di(propan-2-yl)hydrazine
CID 140617900
3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
CID 23382011
1-isocyano-3-methylpentane
CID 71472959
2-[1-(2-sulfanylethoxy)ethoxy]ethanethiol
CID 22992648
2-(2-isocyanoethoxy)ethoxy-trimethylsilane
CID 140916140

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile?
The IUPAC name of 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile (CID 123783020) is 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile.
What is the SMILES notation for 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile?
The canonical SMILES for 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile is [C-]#[N+]CCOC(C)OCC#N.
What is the InChIKey of 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile?
The InChIKey is OBPPVKPPCOMTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-7(10-5-3-8)11-6-4-9-2/h7H,4-6H2,1H3.
What are the key properties of 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile?
2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile has a molecular weight of 154.17 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-isocyanoethoxy)ethoxy]acetonitrile is sourced from PubChem (CID 123783020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).