ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate

C13H12BrNO5 — CID 102044657

IUPACethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1c(=O)oc(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrNO5/c1-3-19-11(16)7(2)15-10-5-4-8(14)6-9(10)12(17)20-13(15)18/h4-7H,3H2,1-2H3
InChIKeyHPIRKKQCZAKYKL-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.84
Rot. Bonds3

About ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate

ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate (PubChem CID 102044657) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate
PubChem CID102044657
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Nameethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate
SMILESCCOC(=O)C(C)n1c(=O)oc(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H12BrNO5/c1-3-19-11(16)7(2)15-10-5-4-8(14)6-9(10)12(17)20-13(15)18/h4-7H,3H2,1-2H3
InChIKeyHPIRKKQCZAKYKL-UHFFFAOYSA-N
XLogP1.84
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate?
The IUPAC name of ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate (CID 102044657) is ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate?
The canonical SMILES for ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate is CCOC(=O)C(C)n1c(=O)oc(=O)c2cc(Br)ccc21.
What is the InChIKey of ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate?
The InChIKey is HPIRKKQCZAKYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c1-3-19-11(16)7(2)15-10-5-4-8(14)6-9(10)12(17)20-13(15)18/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate?
ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate has a molecular weight of 342.15 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2,4-dioxo-3,1-benzoxazin-1-yl)propanoate is sourced from PubChem (CID 102044657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).