ethyl 2-deuterio-2-diazoacetate

C4H6N2O2 — CID 137294132

IUPACethyl 2-deuterio-2-diazoacetate
SMILES[2H]C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3/i3D
InChIKeyYVPJCJLMRRTDMQ-WFVSFCRTSA-N
MW115.11 g/mol
LogP-0.15
Rot. Bonds2

About ethyl 2-deuterio-2-diazoacetate

ethyl 2-deuterio-2-diazoacetate (PubChem CID 137294132) has the molecular formula C4H6N2O2 and a molecular weight of 115.11 g/mol. Its IUPAC name is ethyl 2-deuterio-2-diazoacetate.

Molecular Properties

Compound Nameethyl 2-deuterio-2-diazoacetate
PubChem CID137294132
Molecular FormulaC4H6N2O2
Molecular Weight115.11 g/mol
Exact Mass115.05
IUPAC Nameethyl 2-deuterio-2-diazoacetate
SMILES[2H]C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3/i3D
InChIKeyYVPJCJLMRRTDMQ-WFVSFCRTSA-N
XLogP-0.15
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.11
LogP ≤ 5-0.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterio-2-diazoacetate?
The IUPAC name of ethyl 2-deuterio-2-diazoacetate (CID 137294132) is ethyl 2-deuterio-2-diazoacetate.
What is the SMILES notation for ethyl 2-deuterio-2-diazoacetate?
The canonical SMILES for ethyl 2-deuterio-2-diazoacetate is [2H]C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-deuterio-2-diazoacetate?
The InChIKey is YVPJCJLMRRTDMQ-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3/i3D.
What are the key properties of ethyl 2-deuterio-2-diazoacetate?
ethyl 2-deuterio-2-diazoacetate has a molecular weight of 115.11 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-deuterio-2-diazoacetate is sourced from PubChem (CID 137294132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).