ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate

C12H11NO4 — CID 117337558

IUPACethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c(C)noc12
InChIInChI=1S/C12H11NO4/c1-3-16-12(15)10(14)9-6-4-5-8-7(2)13-17-11(8)9/h4-6H,3H2,1-2H3
InChIKeyUWPDCQCJLCYDRY-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.88
Rot. Bonds3

About ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate

ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate (PubChem CID 117337558) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
PubChem CID117337558
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Nameethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c(C)noc12
InChIInChI=1S/C12H11NO4/c1-3-16-12(15)10(14)9-6-4-5-8-7(2)13-17-11(8)9/h4-6H,3H2,1-2H3
InChIKeyUWPDCQCJLCYDRY-UHFFFAOYSA-N
XLogP1.88
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-methyl-1,2-benzoxazol-7-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 2-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetate
CID 117337566
ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate
CID 117310588
ethyl 2-oxo-2-(2-oxo-1,3-benzoxathiol-7-yl)acetate
CID 117383260
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-(3-bromo-2H-indazol-7-yl)-2-oxoacetate
CID 117478350
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate
CID 117420619
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate (CID 117337558) is ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc2c(C)noc12.
What is the InChIKey of ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate?
The InChIKey is UWPDCQCJLCYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-3-16-12(15)10(14)9-6-4-5-8-7(2)13-17-11(8)9/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate?
ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate has a molecular weight of 233.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate is sourced from PubChem (CID 117337558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).