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Methyl Isocyanoacetate

CAS: 39687-95-1 | C4H5NO2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 39687-95-1
Molecular Formula: C4H5NO2
Molecular Weight: 99.08899999999998 g/mol

Names and Synonyms:

Methyl Isocyanoacetate
Acetic acid, 2-isocyano-, methyl ester
Acetic acid, isocyano-, methyl ester
Methyl isocyanoacetate
Methyl α-isocyanoacetate
Methyl 2-isocyanoacetate

Identifiers:

SMILES:
[C-]#[N+]CC(=O)OC
InChI:
InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 99.08899999999998 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 99.0320284 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 7 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 1 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 30.66 Ų RDKit

Physical Properties

Property Value Source
LogP 0.07869000000000004 RDKit
molecular_mass 99.09 g/mol Legacy Database
cas-canonical-smile [C-]#[N+]CC(=O)OC None Legacy Database
cas-inchi InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3 None Legacy Database
cas-inchi-key InChIKey=CRXFROMHHBMNAB-UHFFFAOYSA-N None Legacy Database
cas-name Methyl isocyanoacetate None Legacy Database

Molar

Property Value Source
Molar Refractivity 23.484999999999992 RDKit

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