ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C14H16BrNO4 — CID 86727626

IUPACethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(C)c(Br)cc21
InChIInChI=1S/C14H16BrNO4/c1-4-19-14(18)9(3)16-11-6-10(15)8(2)5-12(11)20-7-13(16)17/h5-6,9H,4,7H2,1-3H3
InChIKeyGIUJSRZLRLLGJL-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 86727626) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID86727626
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Nameethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(C)c(Br)cc21
InChIInChI=1S/C14H16BrNO4/c1-4-19-14(18)9(3)16-11-6-10(15)8(2)5-12(11)20-7-13(16)17/h5-6,9H,4,7H2,1-3H3
InChIKeyGIUJSRZLRLLGJL-UHFFFAOYSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 86727626) is ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CCOC(=O)C(C)N1C(=O)COc2cc(C)c(Br)cc21.
What is the InChIKey of ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is GIUJSRZLRLLGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-4-19-14(18)9(3)16-11-6-10(15)8(2)5-12(11)20-7-13(16)17/h5-6,9H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 342.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 86727626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).