ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate

C15H15NO4 — CID 70502613

IUPACethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)CC=Cc2ccccc21
InChIInChI=1S/C15H15NO4/c1-2-20-14(18)10-16-12-8-4-3-6-11(12)7-5-9-13(17)15(16)19/h3-8H,2,9-10H2,1H3
InChIKeyLPJYHBLNKVCYAV-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.57
Rot. Bonds3

About ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate

ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate (PubChem CID 70502613) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate
PubChem CID70502613
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)CC=Cc2ccccc21
InChIInChI=1S/C15H15NO4/c1-2-20-14(18)10-16-12-8-4-3-6-11(12)7-5-9-13(17)15(16)19/h3-8H,2,9-10H2,1H3
InChIKeyLPJYHBLNKVCYAV-UHFFFAOYSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate?
The IUPAC name of ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate (CID 70502613) is ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate is CCOC(=O)CN1C(=O)C(=O)CC=Cc2ccccc21.
What is the InChIKey of ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate?
The InChIKey is LPJYHBLNKVCYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-20-14(18)10-16-12-8-4-3-6-11(12)7-5-9-13(17)15(16)19/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate?
ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate has a molecular weight of 273.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dioxo-4H-1-benzazocin-1-yl)acetate is sourced from PubChem (CID 70502613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).