XXL

ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate

Created:	2015-01-29
Last modified:	2015-10-07

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2 entries where XXL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	6

2D diagram of XXL

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Chemical Component Summary
Name	ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
Systematic Name (OpenEye OEToolkits)	ethyl 2-(3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoate
Formula	C₁₂ H₁₃ N O₄
Molecular Weight	235.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)CN1c2c(OCC1=O)cccc2
SMILES	CACTVS	3.385	CCOC(=O)CN1C(=O)COc2ccccc12
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)CN1c2ccccc2OCC1=O
Canonical SMILES	CACTVS	3.385	CCOC(=O)CN1C(=O)COc2ccccc12
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)CN1c2ccccc2OCC1=O
InChI	InChI	1.03	InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3
InChIKey	InChI	1.03	PNKJMWWGWBCNQL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	3155598

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