8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one

C11H13BrN2O2 — CID 82275405

IUPAC8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(CCN)cc(Br)cc21
InChIInChI=1S/C11H13BrN2O2/c1-14-9-5-8(12)4-7(2-3-13)11(9)16-6-10(14)15/h4-5H,2-3,6,13H2,1H3
InChIKeyXJAMCTVTXSVNOF-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.31
Rot. Bonds2

About 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one

8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82275405) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
PubChem CID82275405
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(CCN)cc(Br)cc21
InChIInChI=1S/C11H13BrN2O2/c1-14-9-5-8(12)4-7(2-3-13)11(9)16-6-10(14)15/h4-5H,2-3,6,13H2,1H3
InChIKeyXJAMCTVTXSVNOF-UHFFFAOYSA-N
XLogP1.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one (CID 82275405) is 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2c(CCN)cc(Br)cc21.
What is the InChIKey of 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is XJAMCTVTXSVNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-14-9-5-8(12)4-7(2-3-13)11(9)16-6-10(14)15/h4-5H,2-3,6,13H2,1H3.
What are the key properties of 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one?
8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 285.14 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82275405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).