ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate

C19H15N3O2 — CID 142738015

IUPACethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C19H15N3O2/c1-2-24-19(23)18(22-20)16-10-6-5-9-15(16)17-14-8-4-3-7-13(14)11-12-21-17/h3-12H,2H2,1H3
InChIKeyRJQKRUWJSBQHED-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate

ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate (PubChem CID 142738015) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate
PubChem CID142738015
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Nameethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C19H15N3O2/c1-2-24-19(23)18(22-20)16-10-6-5-9-15(16)17-14-8-4-3-7-13(14)11-12-21-17/h3-12H,2H2,1H3
InChIKeyRJQKRUWJSBQHED-UHFFFAOYSA-N
XLogP3.48
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-diazo-2-(2-isoquinolin-1-ylphenyl)acetate?
The IUPAC name of ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate (CID 142738015) is ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate.
What is the SMILES notation for ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate?
The canonical SMILES for ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate is CCOC(=O)C(=[N+]=[N-])c1ccccc1-c1nccc2ccccc12.
What is the InChIKey of ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate?
The InChIKey is RJQKRUWJSBQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-2-24-19(23)18(22-20)16-10-6-5-9-15(16)17-14-8-4-3-7-13(14)11-12-21-17/h3-12H,2H2,1H3.
What are the key properties of ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate?
ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate has a molecular weight of 317.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-(2-isoquinolin-1-ylphenyl)acetate is sourced from PubChem (CID 142738015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).