2-isocyanoethyl acetate

C5H7NO2 — CID 10176119

IUPAC2-isocyanoethyl acetate
SMILES[C-]#[N+]CCOC(C)=O
InChIInChI=1S/C5H7NO2/c1-5(7)8-4-3-6-2/h3-4H2,1H3
InChIKeyQPJPUCGXUIZVEI-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.47
Rot. Bonds2

About 2-isocyanoethyl acetate

2-isocyanoethyl acetate (PubChem CID 10176119) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 2-isocyanoethyl acetate.

Molecular Properties

Compound Name2-isocyanoethyl acetate
PubChem CID10176119
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name2-isocyanoethyl acetate
SMILES[C-]#[N+]CCOC(C)=O
InChIInChI=1S/C5H7NO2/c1-5(7)8-4-3-6-2/h3-4H2,1H3
InChIKeyQPJPUCGXUIZVEI-UHFFFAOYSA-N
XLogP0.47
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-isocyanoethyl acetate?
The IUPAC name of 2-isocyanoethyl acetate (CID 10176119) is 2-isocyanoethyl acetate.
What is the SMILES notation for 2-isocyanoethyl acetate?
The canonical SMILES for 2-isocyanoethyl acetate is [C-]#[N+]CCOC(C)=O.
What is the InChIKey of 2-isocyanoethyl acetate?
The InChIKey is QPJPUCGXUIZVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-5(7)8-4-3-6-2/h3-4H2,1H3.
What are the key properties of 2-isocyanoethyl acetate?
2-isocyanoethyl acetate has a molecular weight of 113.12 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanoethyl acetate is sourced from PubChem (CID 10176119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).