1-isocyanatoethyl acetate

C5H7NO3 — CID 22560969

IUPAC1-isocyanatoethyl acetate
SMILESCC(=O)OC(C)N=C=O
InChIInChI=1S/C5H7NO3/c1-4(6-3-7)9-5(2)8/h4H,1-2H3
InChIKeyJUNZXUBNUKWDCH-UHFFFAOYSA-N
MW129.11 g/mol
LogP0.23
Rot. Bonds2

About 1-isocyanatoethyl acetate

1-isocyanatoethyl acetate (PubChem CID 22560969) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 1-isocyanatoethyl acetate.

Molecular Properties

Compound Name1-isocyanatoethyl acetate
PubChem CID22560969
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name1-isocyanatoethyl acetate
SMILESCC(=O)OC(C)N=C=O
InChIInChI=1S/C5H7NO3/c1-4(6-3-7)9-5(2)8/h4H,1-2H3
InChIKeyJUNZXUBNUKWDCH-UHFFFAOYSA-N
XLogP0.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.23
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 acetate?
The IUPAC name of 1-isocyanatoethyl acetate (CID 22560969) is 1-isocyanatoethyl acetate.
What is the SMILES notation for 1-isocyanatoethyl acetate?
The canonical SMILES for 1-isocyanatoethyl acetate is CC(=O)OC(C)N=C=O.
What is the InChIKey of 1-isocyanatoethyl acetate?
The InChIKey is JUNZXUBNUKWDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-4(6-3-7)9-5(2)8/h4H,1-2H3.
What are the key properties of 1-isocyanatoethyl acetate?
1-isocyanatoethyl acetate has a molecular weight of 129.11 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl acetate is sourced from PubChem (CID 22560969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).