4,4-diethoxy-2-isocyanobutanenitrile

C9H14N2O2 — CID 88534515

IUPAC4,4-diethoxy-2-isocyanobutanenitrile
SMILES[C-]#[N+]C(C#N)CC(OCC)OCC
InChIInChI=1S/C9H14N2O2/c1-4-12-9(13-5-2)6-8(7-10)11-3/h8-9H,4-6H2,1-2H3
InChIKeyYKAWATWGTQBZFW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.59
Rot. Bonds6

About 4,4-diethoxy-2-isocyanobutanenitrile

4,4-diethoxy-2-isocyanobutanenitrile (PubChem CID 88534515) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4,4-diethoxy-2-isocyanobutanenitrile.

Molecular Properties

Compound Name4,4-diethoxy-2-isocyanobutanenitrile
PubChem CID88534515
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4,4-diethoxy-2-isocyanobutanenitrile
SMILES[C-]#[N+]C(C#N)CC(OCC)OCC
InChIInChI=1S/C9H14N2O2/c1-4-12-9(13-5-2)6-8(7-10)11-3/h8-9H,4-6H2,1-2H3
InChIKeyYKAWATWGTQBZFW-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2-isocyanobutanenitrile?
The IUPAC name of 4,4-diethoxy-2-isocyanobutanenitrile (CID 88534515) is 4,4-diethoxy-2-isocyanobutanenitrile.
What is the SMILES notation for 4,4-diethoxy-2-isocyanobutanenitrile?
The canonical SMILES for 4,4-diethoxy-2-isocyanobutanenitrile is [C-]#[N+]C(C#N)CC(OCC)OCC.
What is the InChIKey of 4,4-diethoxy-2-isocyanobutanenitrile?
The InChIKey is YKAWATWGTQBZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-12-9(13-5-2)6-8(7-10)11-3/h8-9H,4-6H2,1-2H3.
What are the key properties of 4,4-diethoxy-2-isocyanobutanenitrile?
4,4-diethoxy-2-isocyanobutanenitrile has a molecular weight of 182.22 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2-isocyanobutanenitrile is sourced from PubChem (CID 88534515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).