9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C22H23BrN8O4 — CID 158071803

IUPAC9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(Br)c(N)cc3N21.CC1C(=O)NN=C2COc3ccc(N)cc3N21
InChIInChI=1S/C11H11BrN4O2.C11H12N4O2/c1-5-11(17)15-14-10-4-18-9-2-6(12)7(13)3-8(9)16(5)10;1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10/h2-3,5H,4,13H2,1H3,(H,15,17);2-4,6H,5,12H2,1H3,(H,14,16)
InChIKeyFLXFFGNSYSXCBH-UHFFFAOYSA-N
MW543.38 g/mol
LogP1.36
Rot. Bonds

About 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 158071803) has the molecular formula C22H23BrN8O4 and a molecular weight of 543.38 g/mol. Its IUPAC name is 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID158071803
Molecular FormulaC22H23BrN8O4
Molecular Weight543.38 g/mol
Exact Mass542.10
IUPAC Name9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(Br)c(N)cc3N21.CC1C(=O)NN=C2COc3ccc(N)cc3N21
InChIInChI=1S/C11H11BrN4O2.C11H12N4O2/c1-5-11(17)15-14-10-4-18-9-2-6(12)7(13)3-8(9)16(5)10;1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10/h2-3,5H,4,13H2,1H3,(H,15,17);2-4,6H,5,12H2,1H3,(H,14,16)
InChIKeyFLXFFGNSYSXCBH-UHFFFAOYSA-N
XLogP1.36
TPSA159.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.38
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 158071803) is 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC1C(=O)NN=C2COc3cc(Br)c(N)cc3N21.CC1C(=O)NN=C2COc3ccc(N)cc3N21.
What is the InChIKey of 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is FLXFFGNSYSXCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2.C11H12N4O2/c1-5-11(17)15-14-10-4-18-9-2-6(12)7(13)3-8(9)16(5)10;1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10/h2-3,5H,4,13H2,1H3,(H,15,17);2-4,6H,5,12H2,1H3,(H,14,16).
What are the key properties of 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 543.38 g/mol, XLogP of 1.36, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 158071803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).