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

C12H12BrN3O2 — CID 86727628

IUPAC9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C12H12BrN3O2/c1-6-3-10-9(4-8(6)13)16-7(2)12(17)15-14-11(16)5-18-10/h3-4,7H,5H2,1-2H3,(H,15,17)
InChIKeyZKPQKLPYOFRZHU-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.79
Rot. Bonds

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

9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727628) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727628
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C12H12BrN3O2/c1-6-3-10-9(4-8(6)13)16-7(2)12(17)15-14-11(16)5-18-10/h3-4,7H,5H2,1-2H3,(H,15,17)
InChIKeyZKPQKLPYOFRZHU-UHFFFAOYSA-N
XLogP1.79
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727628) is 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is Cc1cc2c(cc1Br)N1C(=NNC(=O)C1C)CO2.
What is the InChIKey of 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is ZKPQKLPYOFRZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-6-3-10-9(4-8(6)13)16-7(2)12(17)15-14-11(16)5-18-10/h3-4,7H,5H2,1-2H3,(H,15,17).
What are the key properties of 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 310.15 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).