1-isocyanatoethyl propanoate

C6H9NO3 — CID 20508417

IUPAC1-isocyanatoethyl propanoate
SMILESCCC(=O)OC(C)N=C=O
InChIInChI=1S/C6H9NO3/c1-3-6(9)10-5(2)7-4-8/h5H,3H2,1-2H3
InChIKeyCGIJVRNUGLCTDJ-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.62
Rot. Bonds3

About 1-isocyanatoethyl propanoate

1-isocyanatoethyl propanoate (PubChem CID 20508417) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 1-isocyanatoethyl propanoate.

Molecular Properties

Compound Name1-isocyanatoethyl propanoate
PubChem CID20508417
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name1-isocyanatoethyl propanoate
SMILESCCC(=O)OC(C)N=C=O
InChIInChI=1S/C6H9NO3/c1-3-6(9)10-5(2)7-4-8/h5H,3H2,1-2H3
InChIKeyCGIJVRNUGLCTDJ-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
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 1-isocyanatoethyl propanoate?
The IUPAC name of 1-isocyanatoethyl propanoate (CID 20508417) is 1-isocyanatoethyl propanoate.
What is the SMILES notation for 1-isocyanatoethyl propanoate?
The canonical SMILES for 1-isocyanatoethyl propanoate is CCC(=O)OC(C)N=C=O.
What is the InChIKey of 1-isocyanatoethyl propanoate?
The InChIKey is CGIJVRNUGLCTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-6(9)10-5(2)7-4-8/h5H,3H2,1-2H3.
What are the key properties of 1-isocyanatoethyl propanoate?
1-isocyanatoethyl propanoate has a molecular weight of 143.14 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl propanoate is sourced from PubChem (CID 20508417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).