methyl 2-isocyanatoacetate

C4H5NO3 — CID 2769479

IUPACmethyl 2-isocyanatoacetate
SMILESCOC(=O)CN=C=O
InChIInChI=1S/C4H5NO3/c1-8-4(7)2-5-3-6/h2H2,1H3
InChIKeyZGONRPXUNVTWTA-UHFFFAOYSA-N
MW115.09 g/mol
LogP-0.50
Rot. Bonds2

About methyl 2-isocyanatoacetate

methyl 2-isocyanatoacetate (PubChem CID 2769479) has the molecular formula C4H5NO3 and a molecular weight of 115.09 g/mol. Its IUPAC name is methyl 2-isocyanatoacetate.

Molecular Properties

Compound Namemethyl 2-isocyanatoacetate
PubChem CID2769479
Molecular FormulaC4H5NO3
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Namemethyl 2-isocyanatoacetate
SMILESCOC(=O)CN=C=O
InChIInChI=1S/C4H5NO3/c1-8-4(7)2-5-3-6/h2H2,1H3
InChIKeyZGONRPXUNVTWTA-UHFFFAOYSA-N
XLogP-0.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-0.50
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 methyl 2-isocyanatoacetate?
The IUPAC name of methyl 2-isocyanatoacetate (CID 2769479) is methyl 2-isocyanatoacetate.
What is the SMILES notation for methyl 2-isocyanatoacetate?
The canonical SMILES for methyl 2-isocyanatoacetate is COC(=O)CN=C=O.
What is the InChIKey of methyl 2-isocyanatoacetate?
The InChIKey is ZGONRPXUNVTWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3/c1-8-4(7)2-5-3-6/h2H2,1H3.
What are the key properties of methyl 2-isocyanatoacetate?
methyl 2-isocyanatoacetate has a molecular weight of 115.09 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanatoacetate is sourced from PubChem (CID 2769479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).