ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate

C12H9F2NO4 — CID 166442832

IUPACethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(F)c(F)cc2c(=O)o1
InChIInChI=1S/C12H9F2NO4/c1-2-18-11(16)5-10-15-9-4-8(14)7(13)3-6(9)12(17)19-10/h3-4H,2,5H2,1H3
InChIKeyRQBHHAYDDJVDCY-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.57
Rot. Bonds3

About ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate

ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate (PubChem CID 166442832) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate
PubChem CID166442832
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Nameethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(F)c(F)cc2c(=O)o1
InChIInChI=1S/C12H9F2NO4/c1-2-18-11(16)5-10-15-9-4-8(14)7(13)3-6(9)12(17)19-10/h3-4H,2,5H2,1H3
InChIKeyRQBHHAYDDJVDCY-UHFFFAOYSA-N
XLogP1.57
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate
CID 166443613
ethyl 2-(7-hydroxy-1,3-benzoxazol-2-yl)acetate
CID 102591089
ethyl 2-(4,5-dimethyl-1,3-oxazol-2-yl)acetate
CID 164562691
ethyl 2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetate
CID 68637594
ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 102243359
ethyl 2-ethylsulfanyl-6,7-difluoro-4-methylquinoline-3-carboxylate
CID 68511822
ethyl 2-(5-fluoro-1-methylbenzimidazol-2-yl)acetate
CID 79474236
ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
CID 133098158
ethyl 2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]acetate
CID 102588150
ethyl 2-(4,5-diphenyl-1,3-oxazol-2-yl)acetate
CID 14971801
ethyl 2-(2,3-difluoroquinolin-6-yl)acetate
CID 122658727
ethyl 2-[3-chloro-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 171029636

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate?
The IUPAC name of ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate (CID 166442832) is ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate is CCOC(=O)Cc1nc2cc(F)c(F)cc2c(=O)o1.
What is the InChIKey of ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate?
The InChIKey is RQBHHAYDDJVDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c1-2-18-11(16)5-10-15-9-4-8(14)7(13)3-6(9)12(17)19-10/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate?
ethyl 2-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate has a molecular weight of 269.20 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-(6,7-difluoro-4-oxo-3,1-benzoxazin-2-yl)acetate is sourced from PubChem (CID 166442832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).