ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate

C18H17N3O4 — CID 142738037

IUPACethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(C(=O)OCC)ccc1-c1ccccn1
InChIInChI=1S/C18H17N3O4/c1-3-24-17(22)12-8-9-13(15-7-5-6-10-20-15)14(11-12)16(21-19)18(23)25-4-2/h5-11H,3-4H2,1-2H3
InChIKeyMJEONMHRVRTFAQ-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.51
Rot. Bonds6

About ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate

ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate (PubChem CID 142738037) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate
PubChem CID142738037
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Nameethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(C(=O)OCC)ccc1-c1ccccn1
InChIInChI=1S/C18H17N3O4/c1-3-24-17(22)12-8-9-13(15-7-5-6-10-20-15)14(11-12)16(21-19)18(23)25-4-2/h5-11H,3-4H2,1-2H3
InChIKeyMJEONMHRVRTFAQ-UHFFFAOYSA-N
XLogP2.51
TPSA101.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate?
The IUPAC name of ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate (CID 142738037) is ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate.
What is the SMILES notation for ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate?
The canonical SMILES for ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate is CCOC(=O)C(=[N+]=[N-])c1cc(C(=O)OCC)ccc1-c1ccccn1.
What is the InChIKey of ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate?
The InChIKey is MJEONMHRVRTFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-24-17(22)12-8-9-13(15-7-5-6-10-20-15)14(11-12)16(21-19)18(23)25-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate?
ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate has a molecular weight of 339.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-diazo-2-ethoxy-2-oxoethyl)-4-pyridin-2-ylbenzoate is sourced from PubChem (CID 142738037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).