tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate

C15H18N4O3 — CID 22929889

IUPACtert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate
SMILESCCOc1cc(CN=[N+]=[N-])c(C#N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18N4O3/c1-5-21-13-7-11(9-18-19-17)10(8-16)6-12(13)14(20)22-15(2,3)4/h6-7H,5,9H2,1-4H3
InChIKeyARZYQNYAJXRZAL-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate

tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate (PubChem CID 22929889) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate
PubChem CID22929889
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nametert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate
SMILESCCOc1cc(CN=[N+]=[N-])c(C#N)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18N4O3/c1-5-21-13-7-11(9-18-19-17)10(8-16)6-12(13)14(20)22-15(2,3)4/h6-7H,5,9H2,1-4H3
InChIKeyARZYQNYAJXRZAL-UHFFFAOYSA-N
XLogP3.72
TPSA108.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.72
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 tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate?
The IUPAC name of tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate (CID 22929889) is tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate.
What is the SMILES notation for tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate?
The canonical SMILES for tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate is CCOc1cc(CN=[N+]=[N-])c(C#N)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate?
The InChIKey is ARZYQNYAJXRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-5-21-13-7-11(9-18-19-17)10(8-16)6-12(13)14(20)22-15(2,3)4/h6-7H,5,9H2,1-4H3.
What are the key properties of tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate?
tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate has a molecular weight of 302.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(azidomethyl)-5-cyano-2-ethoxybenzoate is sourced from PubChem (CID 22929889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).