ethyl 3-isocyanatopropanoate

C6H9NO3 — CID 2733373

IUPACethyl 3-isocyanatopropanoate
SMILESCCOC(=O)CCN=C=O
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
InChIKeyXBSGYVHOINMTIM-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.28
Rot. Bonds4

About ethyl 3-isocyanatopropanoate

ethyl 3-isocyanatopropanoate (PubChem CID 2733373) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl 3-isocyanatopropanoate.

Molecular Properties

Compound Nameethyl 3-isocyanatopropanoate
PubChem CID2733373
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl 3-isocyanatopropanoate
SMILESCCOC(=O)CCN=C=O
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
InChIKeyXBSGYVHOINMTIM-UHFFFAOYSA-N
XLogP0.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-isocyanatopropanoate?
The IUPAC name of ethyl 3-isocyanatopropanoate (CID 2733373) is ethyl 3-isocyanatopropanoate.
What is the SMILES notation for ethyl 3-isocyanatopropanoate?
The canonical SMILES for ethyl 3-isocyanatopropanoate is CCOC(=O)CCN=C=O.
What is the InChIKey of ethyl 3-isocyanatopropanoate?
The InChIKey is XBSGYVHOINMTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3.
What are the key properties of ethyl 3-isocyanatopropanoate?
ethyl 3-isocyanatopropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyanatopropanoate is sourced from PubChem (CID 2733373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).