ethyl 2-(2-carbonazidoylphenyl)benzoate

C16H13N3O3 — CID 24938767

IUPACethyl 2-(2-carbonazidoylphenyl)benzoate
SMILESCCOC(=O)c1ccccc1-c1ccccc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C16H13N3O3/c1-2-22-16(21)14-10-6-4-8-12(14)11-7-3-5-9-13(11)15(20)18-19-17/h3-10H,2H2,1H3
InChIKeyHUGVXPHXVSDAEE-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.98
Rot. Bonds4

About ethyl 2-(2-carbonazidoylphenyl)benzoate

ethyl 2-(2-carbonazidoylphenyl)benzoate (PubChem CID 24938767) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 2-(2-carbonazidoylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-carbonazidoylphenyl)benzoate
PubChem CID24938767
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Nameethyl 2-(2-carbonazidoylphenyl)benzoate
SMILESCCOC(=O)c1ccccc1-c1ccccc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C16H13N3O3/c1-2-22-16(21)14-10-6-4-8-12(14)11-7-3-5-9-13(11)15(20)18-19-17/h3-10H,2H2,1H3
InChIKeyHUGVXPHXVSDAEE-UHFFFAOYSA-N
XLogP3.98
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.98
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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Related Compounds

ethyl 2-carbonazidoylpyridine-3-carboxylate
CID 12628625
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ethyl 2-(4-fluorophenyl)benzoate
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2-dimethylsilyl-3-ethoxybenzoyl azide
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CID 143972666
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-carbonazidoylphenyl)benzoate?
The IUPAC name of ethyl 2-(2-carbonazidoylphenyl)benzoate (CID 24938767) is ethyl 2-(2-carbonazidoylphenyl)benzoate.
What is the SMILES notation for ethyl 2-(2-carbonazidoylphenyl)benzoate?
The canonical SMILES for ethyl 2-(2-carbonazidoylphenyl)benzoate is CCOC(=O)c1ccccc1-c1ccccc1C(=O)N=[N+]=[N-].
What is the InChIKey of ethyl 2-(2-carbonazidoylphenyl)benzoate?
The InChIKey is HUGVXPHXVSDAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-2-22-16(21)14-10-6-4-8-12(14)11-7-3-5-9-13(11)15(20)18-19-17/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(2-carbonazidoylphenyl)benzoate?
ethyl 2-(2-carbonazidoylphenyl)benzoate has a molecular weight of 295.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-carbonazidoylphenyl)benzoate is sourced from PubChem (CID 24938767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).