ethyl 2-azidobutanoate

C6H11N3O2 — CID 12642257

IUPACethyl 2-azidobutanoate
SMILESCCOC(=O)C(CC)N=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-3-5(8-9-7)6(10)11-4-2/h5H,3-4H2,1-2H3
InChIKeyHKWFNMOQDFYPAJ-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2-azidobutanoate

ethyl 2-azidobutanoate (PubChem CID 12642257) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl 2-azidobutanoate.

Molecular Properties

Compound Nameethyl 2-azidobutanoate
PubChem CID12642257
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Nameethyl 2-azidobutanoate
SMILESCCOC(=O)C(CC)N=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-3-5(8-9-7)6(10)11-4-2/h5H,3-4H2,1-2H3
InChIKeyHKWFNMOQDFYPAJ-UHFFFAOYSA-N
XLogP1.64
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': '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 ethyl 2-azidobutanoate?
The IUPAC name of ethyl 2-azidobutanoate (CID 12642257) is ethyl 2-azidobutanoate.
What is the SMILES notation for ethyl 2-azidobutanoate?
The canonical SMILES for ethyl 2-azidobutanoate is CCOC(=O)C(CC)N=[N+]=[N-].
What is the InChIKey of ethyl 2-azidobutanoate?
The InChIKey is HKWFNMOQDFYPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-3-5(8-9-7)6(10)11-4-2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-azidobutanoate?
ethyl 2-azidobutanoate has a molecular weight of 157.17 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azidobutanoate is sourced from PubChem (CID 12642257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).