ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate

C12H11NO4 — CID 90111534

IUPACethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2oncc2c1
InChIInChI=1S/C12H11NO4/c1-2-16-12(15)6-10(14)8-3-4-11-9(5-8)7-13-17-11/h3-5,7H,2,6H2,1H3
InChIKeyFKARMOLYYHZYKC-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate

ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate (PubChem CID 90111534) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate
PubChem CID90111534
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc2oncc2c1
InChIInChI=1S/C12H11NO4/c1-2-16-12(15)6-10(14)8-3-4-11-9(5-8)7-13-17-11/h3-5,7H,2,6H2,1H3
InChIKeyFKARMOLYYHZYKC-UHFFFAOYSA-N
XLogP1.96
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,2-benzoxazol-5-yl)-2-oxoacetate
CID 117311787
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636
ethyl 3-oxo-3-quinolin-3-ylpropanoate
CID 22925293
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
CID 11425532
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
CID 6332799
CID 6332799

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate (CID 90111534) is ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc2oncc2c1.
What is the InChIKey of ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate?
The InChIKey is FKARMOLYYHZYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-16-12(15)6-10(14)8-3-4-11-9(5-8)7-13-17-11/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate?
ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate has a molecular weight of 233.22 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate is sourced from PubChem (CID 90111534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).