6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

C9H6BrF3N2O2 — CID 164588981

IUPAC6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(Br)ncc2N1CC(F)(F)F
InChIInChI=1S/C9H6BrF3N2O2/c10-7-1-5-3-17-8(16)15(4-9(11,12)13)6(5)2-14-7/h1-2H,3-4H2
InChIKeyGHBCVHUMCAYDQM-UHFFFAOYSA-N
MW311.06 g/mol
LogP2.86
Rot. Bonds1

About 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 164588981) has the molecular formula C9H6BrF3N2O2 and a molecular weight of 311.06 g/mol. Its IUPAC name is 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID164588981
Molecular FormulaC9H6BrF3N2O2
Molecular Weight311.06 g/mol
Exact Mass309.96
IUPAC Name6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(Br)ncc2N1CC(F)(F)F
InChIInChI=1S/C9H6BrF3N2O2/c10-7-1-5-3-17-8(16)15(4-9(11,12)13)6(5)2-14-7/h1-2H,3-4H2
InChIKeyGHBCVHUMCAYDQM-UHFFFAOYSA-N
XLogP2.86
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.06
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one with MolForge

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Related Compounds

(2-bromo-5-fluoro-4-pyridinyl)methyl N,N-ditert-butylcarbamate
CID 140738782
6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588980
6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 175479444
benzyl N-(6-bromo-3-pyridinyl)-N-(trifluoromethoxy)carbamate
CID 177076205
1H-Pyrido[3,4-d][1,3]oxazin-2(4H)-one
CID 15925991
6-Bromo-1,4-dihydropyrido[3,4-d][1,3]oxazin-2-one
CID 15925992
6-bromo-4,4-dimethyl-1H-pyrido[3,4-d][1,3]oxazin-2-one
CID 86249613
1-Methyl-2,4-dihydropyrido[3,4-d][1,3]oxazine
CID 89881298
1,4-Dihydropyrido[3,4-d][1,3]oxazin-2-one;ethane
CID 168187535
Benzyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate
CID 176910719
2H-Pyrido[3,4-d][1,3]oxazin-2-one, 1,4-dihydro-1,8-dimethyl-
CID 13153619
tert-Butyl 4-((2-bromopyridin-4-yl)methoxy)piperidine-1-carboxylate
CID 71629941

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 164588981) is 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is O=C1OCc2cc(Br)ncc2N1CC(F)(F)F.
What is the InChIKey of 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is GHBCVHUMCAYDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O2/c10-7-1-5-3-17-8(16)15(4-9(11,12)13)6(5)2-14-7/h1-2H,3-4H2.
What are the key properties of 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 311.06 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,2,2-trifluoroethyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 164588981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).