methyl 2-isocyanoacetate

C4H5NO2 — CID 547815

IUPACmethyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC
InChIInChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
InChIKeyCRXFROMHHBMNAB-UHFFFAOYSA-N
MW99.09 g/mol
LogP0.08
Rot. Bonds1

About methyl 2-isocyanoacetate

methyl 2-isocyanoacetate (PubChem CID 547815) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is methyl 2-isocyanoacetate.

Molecular Properties

Compound Namemethyl 2-isocyanoacetate
PubChem CID547815
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Namemethyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC
InChIInChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
InChIKeyCRXFROMHHBMNAB-UHFFFAOYSA-N
XLogP0.08
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanoacetate?
The IUPAC name of methyl 2-isocyanoacetate (CID 547815) is methyl 2-isocyanoacetate.
What is the SMILES notation for methyl 2-isocyanoacetate?
The canonical SMILES for methyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OC.
What is the InChIKey of methyl 2-isocyanoacetate?
The InChIKey is CRXFROMHHBMNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3.
What are the key properties of methyl 2-isocyanoacetate?
methyl 2-isocyanoacetate has a molecular weight of 99.09 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanoacetate is sourced from PubChem (CID 547815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).