ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate

C6H9N3O4 — CID 136646399

IUPACethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)NOC
InChIInChI=1S/C6H9N3O4/c1-3-13-6(11)4(8-7)5(10)9-12-2/h3H2,1-2H3,(H,9,10)
InChIKeyPJJHKJLOFDFBPS-UHFFFAOYSA-N
MW187.16 g/mol
LogP-1.10
Rot. Bonds4

About ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate

ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate (PubChem CID 136646399) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate
PubChem CID136646399
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Nameethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)NOC
InChIInChI=1S/C6H9N3O4/c1-3-13-6(11)4(8-7)5(10)9-12-2/h3H2,1-2H3,(H,9,10)
InChIKeyPJJHKJLOFDFBPS-UHFFFAOYSA-N
XLogP-1.10
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate (CID 136646399) is ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)NOC.
What is the InChIKey of ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate?
The InChIKey is PJJHKJLOFDFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-3-13-6(11)4(8-7)5(10)9-12-2/h3H2,1-2H3,(H,9,10).
What are the key properties of ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate?
ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate has a molecular weight of 187.16 g/mol, XLogP of -1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate is sourced from PubChem (CID 136646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).