ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate

C12H11NO5 — CID 55054066

IUPACethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H11NO5/c1-3-17-11(15)10(14)7-4-5-8-9(6-7)18-12(16)13(8)2/h4-6H,3H2,1-2H3
InChIKeyGKFXCRYSSXQNAQ-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.88
Rot. Bonds3

About ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate

ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate (PubChem CID 55054066) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
PubChem CID55054066
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Nameethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H11NO5/c1-3-17-11(15)10(14)7-4-5-8-9(6-7)18-12(16)13(8)2/h4-6H,3H2,1-2H3
InChIKeyGKFXCRYSSXQNAQ-UHFFFAOYSA-N
XLogP0.88
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
CID 117372968
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
6-(3,4-dimethylbenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275171
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(4-aminobutanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341275
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923098
N-(4-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766573
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275173
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate (CID 55054066) is ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate?
The InChIKey is GKFXCRYSSXQNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-3-17-11(15)10(14)7-4-5-8-9(6-7)18-12(16)13(8)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate?
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate has a molecular weight of 249.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate is sourced from PubChem (CID 55054066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).