ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate

C7H8N4O3 — CID 23244986

IUPACethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(CN=[N+]=[N-])no1
InChIInChI=1S/C7H8N4O3/c1-2-13-7(12)6-3-5(10-14-6)4-9-11-8/h3H,2,4H2,1H3
InChIKeyCDFBFISSQHZIPQ-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.66
Rot. Bonds4

About ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate

ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate (PubChem CID 23244986) has the molecular formula C7H8N4O3 and a molecular weight of 196.17 g/mol. Its IUPAC name is ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate
PubChem CID23244986
Molecular FormulaC7H8N4O3
Molecular Weight196.17 g/mol
Exact Mass196.06
IUPAC Nameethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(CN=[N+]=[N-])no1
InChIInChI=1S/C7H8N4O3/c1-2-13-7(12)6-3-5(10-14-6)4-9-11-8/h3H,2,4H2,1H3
InChIKeyCDFBFISSQHZIPQ-UHFFFAOYSA-N
XLogP1.66
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.66
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': '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 3-(azidomethyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate (CID 23244986) is ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(CN=[N+]=[N-])no1.
What is the InChIKey of ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate?
The InChIKey is CDFBFISSQHZIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3/c1-2-13-7(12)6-3-5(10-14-6)4-9-11-8/h3H,2,4H2,1H3.
What are the key properties of ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate?
ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate has a molecular weight of 196.17 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azidomethyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 23244986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).