ethyl 2-diazo-3-oxobutanoate

C6H8N2O3 — CID 538206

IUPACethyl 2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C6H8N2O3/c1-3-11-6(10)5(8-7)4(2)9/h3H2,1-2H3
InChIKeyJWTPSIXYXYNAOU-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.19
Rot. Bonds3

About ethyl 2-diazo-3-oxobutanoate

ethyl 2-diazo-3-oxobutanoate (PubChem CID 538206) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is ethyl 2-diazo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-oxobutanoate
PubChem CID538206
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Nameethyl 2-diazo-3-oxobutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)=O
InChIInChI=1S/C6H8N2O3/c1-3-11-6(10)5(8-7)4(2)9/h3H2,1-2H3
InChIKeyJWTPSIXYXYNAOU-UHFFFAOYSA-N
XLogP-0.19
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-oxobutanoate?
The IUPAC name of ethyl 2-diazo-3-oxobutanoate (CID 538206) is ethyl 2-diazo-3-oxobutanoate.
What is the SMILES notation for ethyl 2-diazo-3-oxobutanoate?
The canonical SMILES for ethyl 2-diazo-3-oxobutanoate is CCOC(=O)C(=[N+]=[N-])C(C)=O.
What is the InChIKey of ethyl 2-diazo-3-oxobutanoate?
The InChIKey is JWTPSIXYXYNAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-3-11-6(10)5(8-7)4(2)9/h3H2,1-2H3.
What are the key properties of ethyl 2-diazo-3-oxobutanoate?
ethyl 2-diazo-3-oxobutanoate has a molecular weight of 156.14 g/mol, XLogP of -0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-oxobutanoate is sourced from PubChem (CID 538206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).