9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one

C11H11BrN2O2 — CID 84643055

IUPAC9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one
SMILESO=C1CNCC2COc3ccc(Br)cc3N12
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-10-9(3-7)14-8(6-16-10)4-13-5-11(14)15/h1-3,8,13H,4-6H2
InChIKeyKVOIRTQBKJPOTO-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.15
Rot. Bonds

About 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one

9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one (PubChem CID 84643055) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one
PubChem CID84643055
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one
SMILESO=C1CNCC2COc3ccc(Br)cc3N12
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-10-9(3-7)14-8(6-16-10)4-13-5-11(14)15/h1-3,8,13H,4-6H2
InChIKeyKVOIRTQBKJPOTO-UHFFFAOYSA-N
XLogP1.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazine-9-carboxylic acid
CID 84632993
7-bromo-2,3,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-4-one
CID 84742973
9-bromo-2,3,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-1-one
CID 115107452
8-bromo-2,3,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-4-one
CID 84742972
6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one
CID 117007506
8-fluoro-2,3,3a,4-tetrahydroimidazo[5,1-c][1,4]benzoxazin-1-one
CID 22752442
1-oxo-2,3,3a,4-tetrahydroimidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid
CID 22752339
4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 117040823
(3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one
CID 71081762
6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641701
8-bromo-6-ethyl-10-methyl-3,4,4a,5-tetrahydro-2H-pyrazino[1,2-a]quinoxalin-1-one
CID 84646142
6-bromo-3-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 116837335

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one?
The IUPAC name of 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one (CID 84643055) is 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one.
What is the SMILES notation for 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one?
The canonical SMILES for 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one is O=C1CNCC2COc3ccc(Br)cc3N12.
What is the InChIKey of 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one?
The InChIKey is KVOIRTQBKJPOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c12-7-1-2-10-9(3-7)14-8(6-16-10)4-13-5-11(14)15/h1-3,8,13H,4-6H2.
What are the key properties of 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one?
9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one has a molecular weight of 283.12 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,4,4a,5-tetrahydro-2H-pyrazino[2,1-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 84643055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).