6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one

C9H9BrN2O2 — CID 87295149

IUPAC6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
SMILESCC1(C)Nc2ccc(Br)nc2OC1=O
InChIInChI=1S/C9H9BrN2O2/c1-9(2)8(13)14-7-5(12-9)3-4-6(10)11-7/h3-4,12H,1-2H3
InChIKeyHSKWKIWHFYBCIA-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.95
Rot. Bonds

About 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one

6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one (PubChem CID 87295149) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
PubChem CID87295149
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
SMILESCC1(C)Nc2ccc(Br)nc2OC1=O
InChIInChI=1S/C9H9BrN2O2/c1-9(2)8(13)14-7-5(12-9)3-4-6(10)11-7/h3-4,12H,1-2H3
InChIKeyHSKWKIWHFYBCIA-UHFFFAOYSA-N
XLogP1.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one (CID 87295149) is 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one is CC1(C)Nc2ccc(Br)nc2OC1=O.
What is the InChIKey of 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
The InChIKey is HSKWKIWHFYBCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-9(2)8(13)14-7-5(12-9)3-4-6(10)11-7/h3-4,12H,1-2H3.
What are the key properties of 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one has a molecular weight of 257.09 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 87295149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).