ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate

C17H16N4O2 — CID 11347372

IUPACethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate
SMILESCCO/C(=N\C(=O)c1ccccc1N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C17H16N4O2/c1-3-23-17(13-10-8-12(2)9-11-13)19-16(22)14-6-4-5-7-15(14)20-21-18/h4-11H,3H2,1-2H3/b19-17-
InChIKeyFBSIWWJWAWUXQD-ZPHPHTNESA-N
MW308.34 g/mol
LogP4.56
Rot. Bonds4

About ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate

ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate (PubChem CID 11347372) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate
PubChem CID11347372
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Nameethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate
SMILESCCO/C(=N\C(=O)c1ccccc1N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C17H16N4O2/c1-3-23-17(13-10-8-12(2)9-11-13)19-16(22)14-6-4-5-7-15(14)20-21-18/h4-11H,3H2,1-2H3/b19-17-
InChIKeyFBSIWWJWAWUXQD-ZPHPHTNESA-N
XLogP4.56
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.56
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate?
The IUPAC name of ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate (CID 11347372) is ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate.
What is the SMILES notation for ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate?
The canonical SMILES for ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate is CCO/C(=N\C(=O)c1ccccc1N=[N+]=[N-])c1ccc(C)cc1.
What is the InChIKey of ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate?
The InChIKey is FBSIWWJWAWUXQD-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H16N4O2/c1-3-23-17(13-10-8-12(2)9-11-13)19-16(22)14-6-4-5-7-15(14)20-21-18/h4-11H,3H2,1-2H3/b19-17-.
What are the key properties of ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate?
ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate has a molecular weight of 308.34 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-azidobenzoyl)-4-methylbenzenecarboximidate is sourced from PubChem (CID 11347372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).