ethyl 2-isocyanoacetate

C5H7NO2 — CID 533707

IUPACethyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
InChIKeyFPULFENIJDPZBX-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.47
Rot. Bonds2

About ethyl 2-isocyanoacetate

ethyl 2-isocyanoacetate (PubChem CID 533707) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is ethyl 2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-isocyanoacetate
PubChem CID533707
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Nameethyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
InChIKeyFPULFENIJDPZBX-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': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanoacetate?
The IUPAC name of ethyl 2-isocyanoacetate (CID 533707) is ethyl 2-isocyanoacetate.
What is the SMILES notation for ethyl 2-isocyanoacetate?
The canonical SMILES for ethyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OCC.
What is the InChIKey of ethyl 2-isocyanoacetate?
The InChIKey is FPULFENIJDPZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3.
What are the key properties of ethyl 2-isocyanoacetate?
ethyl 2-isocyanoacetate 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 ethyl 2-isocyanoacetate is sourced from PubChem (CID 533707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).