ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate

C11H9NO4 — CID 117311787

IUPACethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2oncc2c1
InChIInChI=1S/C11H9NO4/c1-2-15-11(14)10(13)7-3-4-9-8(5-7)6-12-16-9/h3-6H,2H2,1H3
InChIKeyPBASLNXHTVKUEU-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.57
Rot. Bonds3

About ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate

ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate (PubChem CID 117311787) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate
PubChem CID117311787
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Nameethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2oncc2c1
InChIInChI=1S/C11H9NO4/c1-2-15-11(14)10(13)7-3-4-9-8(5-7)6-12-16-9/h3-6H,2H2,1H3
InChIKeyPBASLNXHTVKUEU-UHFFFAOYSA-N
XLogP1.57
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate
CID 90111534
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-(3-methyl-1-benzofuran-5-yl)-2-oxoacetate
CID 117335923
ethyl 2-(1-benzothiophen-5-yl)-2-oxoacetate
CID 56949853
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(2-methoxyquinoxalin-6-yl)-2-oxoacetate
CID 117404362
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
ethyl 2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetate
CID 117475900
ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
CID 117442174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate (CID 117311787) is ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2oncc2c1.
What is the InChIKey of ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate?
The InChIKey is PBASLNXHTVKUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-15-11(14)10(13)7-3-4-9-8(5-7)6-12-16-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate?
ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate has a molecular weight of 219.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate is sourced from PubChem (CID 117311787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).