butyl 2-azidoacetate

C6H11N3O2 — CID 61372922

IUPACbutyl 2-azidoacetate
SMILESCCCCOC(=O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-2-3-4-11-6(10)5-8-9-7/h2-5H2,1H3
InChIKeyUEBMIOQXPJRUNQ-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.64
Rot. Bonds5

About butyl 2-azidoacetate

butyl 2-azidoacetate (PubChem CID 61372922) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is butyl 2-azidoacetate.

Molecular Properties

Compound Namebutyl 2-azidoacetate
PubChem CID61372922
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Namebutyl 2-azidoacetate
SMILESCCCCOC(=O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-2-3-4-11-6(10)5-8-9-7/h2-5H2,1H3
InChIKeyUEBMIOQXPJRUNQ-UHFFFAOYSA-N
XLogP1.64
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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 butyl 2-azidoacetate?
The IUPAC name of butyl 2-azidoacetate (CID 61372922) is butyl 2-azidoacetate.
What is the SMILES notation for butyl 2-azidoacetate?
The canonical SMILES for butyl 2-azidoacetate is CCCCOC(=O)CN=[N+]=[N-].
What is the InChIKey of butyl 2-azidoacetate?
The InChIKey is UEBMIOQXPJRUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-2-3-4-11-6(10)5-8-9-7/h2-5H2,1H3.
What are the key properties of butyl 2-azidoacetate?
butyl 2-azidoacetate has a molecular weight of 157.17 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-azidoacetate is sourced from PubChem (CID 61372922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).