ethyl 2-isocyanatopropanoate

C6H9NO3 — CID 550681

IUPACethyl 2-isocyanatopropanoate
SMILESCCOC(=O)C(C)N=C=O
InChIInChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3
InChIKeyPFIQRPNWLUAMOF-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.27
Rot. Bonds3

About ethyl 2-isocyanatopropanoate

ethyl 2-isocyanatopropanoate (PubChem CID 550681) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl 2-isocyanatopropanoate.

Molecular Properties

Compound Nameethyl 2-isocyanatopropanoate
PubChem CID550681
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl 2-isocyanatopropanoate
SMILESCCOC(=O)C(C)N=C=O
InChIInChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3
InChIKeyPFIQRPNWLUAMOF-UHFFFAOYSA-N
XLogP0.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.27
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 2-isocyanatopropanoate?
The IUPAC name of ethyl 2-isocyanatopropanoate (CID 550681) is ethyl 2-isocyanatopropanoate.
What is the SMILES notation for ethyl 2-isocyanatopropanoate?
The canonical SMILES for ethyl 2-isocyanatopropanoate is CCOC(=O)C(C)N=C=O.
What is the InChIKey of ethyl 2-isocyanatopropanoate?
The InChIKey is PFIQRPNWLUAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3.
What are the key properties of ethyl 2-isocyanatopropanoate?
ethyl 2-isocyanatopropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanatopropanoate is sourced from PubChem (CID 550681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).