methyl 2-diazoacetate

C3H4N2O2 — CID 53436957

IUPACmethyl 2-diazoacetate
SMILESCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C3H4N2O2/c1-7-3(6)2-5-4/h2H,1H3
InChIKeyMIVRMHJOEYRXQB-UHFFFAOYSA-N
MW100.08 g/mol
LogP-0.54
Rot. Bonds1

About methyl 2-diazoacetate

methyl 2-diazoacetate (PubChem CID 53436957) has the molecular formula C3H4N2O2 and a molecular weight of 100.08 g/mol. Its IUPAC name is methyl 2-diazoacetate.

Molecular Properties

Compound Namemethyl 2-diazoacetate
PubChem CID53436957
Molecular FormulaC3H4N2O2
Molecular Weight100.08 g/mol
Exact Mass100.03
IUPAC Namemethyl 2-diazoacetate
SMILESCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C3H4N2O2/c1-7-3(6)2-5-4/h2H,1H3
InChIKeyMIVRMHJOEYRXQB-UHFFFAOYSA-N
XLogP-0.54
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Ethyl diazoacetate
CID 12192
Acetic acid, diazo-, ethyl ester
CID 135542867
Propyl diazoacetate
CID 54007277
6H-1,3,4-Oxadiazin-6-one
CID 22951173
Diazoethylacetate
CID 54217441
Ethyl 2-deuterio-2-diazoacetate
CID 137294132
methyl (2E)-2-diazoacetate
CID 135975659
Carbonyl hydrazono-acetic acid ethyl ester
CID 129732144
CID 137294213
CID 137294213
(2-Ethoxy-2-oxoethylidene)-iminoazanium
CID 6332297
Imino-(2-methoxy-2-oxoethylidene)azanium
CID 20576742
Diazoacetate
CID 21863207

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazoacetate?
The IUPAC name of methyl 2-diazoacetate (CID 53436957) is methyl 2-diazoacetate.
What is the SMILES notation for methyl 2-diazoacetate?
The canonical SMILES for methyl 2-diazoacetate is COC(=O)C=[N+]=[N-].
What is the InChIKey of methyl 2-diazoacetate?
The InChIKey is MIVRMHJOEYRXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c1-7-3(6)2-5-4/h2H,1H3.
What are the key properties of methyl 2-diazoacetate?
methyl 2-diazoacetate has a molecular weight of 100.08 g/mol, XLogP of -0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazoacetate is sourced from PubChem (CID 53436957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).