diethyl 2-azido-2-methylpropanedioate

C8H13N3O4 — CID 11264381

IUPACdiethyl 2-azido-2-methylpropanedioate
SMILESCCOC(=O)C(C)(N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C8H13N3O4/c1-4-14-6(12)8(3,10-11-9)7(13)15-5-2/h4-5H2,1-3H3
InChIKeyWTCOOSKGEOGUQC-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.18
Rot. Bonds5

About diethyl 2-azido-2-methylpropanedioate

diethyl 2-azido-2-methylpropanedioate (PubChem CID 11264381) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is diethyl 2-azido-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-azido-2-methylpropanedioate
PubChem CID11264381
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Namediethyl 2-azido-2-methylpropanedioate
SMILESCCOC(=O)C(C)(N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C8H13N3O4/c1-4-14-6(12)8(3,10-11-9)7(13)15-5-2/h4-5H2,1-3H3
InChIKeyWTCOOSKGEOGUQC-UHFFFAOYSA-N
XLogP1.18
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-azido-2-methylpropanedioate?
The IUPAC name of diethyl 2-azido-2-methylpropanedioate (CID 11264381) is diethyl 2-azido-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-azido-2-methylpropanedioate?
The canonical SMILES for diethyl 2-azido-2-methylpropanedioate is CCOC(=O)C(C)(N=[N+]=[N-])C(=O)OCC.
What is the InChIKey of diethyl 2-azido-2-methylpropanedioate?
The InChIKey is WTCOOSKGEOGUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-4-14-6(12)8(3,10-11-9)7(13)15-5-2/h4-5H2,1-3H3.
What are the key properties of diethyl 2-azido-2-methylpropanedioate?
diethyl 2-azido-2-methylpropanedioate has a molecular weight of 215.21 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-azido-2-methylpropanedioate is sourced from PubChem (CID 11264381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).