6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C12H16BrN3O — CID 133364559

IUPAC6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccc(Br)cn3)CC21
InChIInChI=1S/C12H16BrN3O/c1-15-4-5-17-11-8-16(7-10(11)15)12-3-2-9(13)6-14-12/h2-3,6,10-11H,4-5,7-8H2,1H3
InChIKeyYGSKITYGVQWQJX-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.36
Rot. Bonds1

About 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133364559) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133364559
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccc(Br)cn3)CC21
InChIInChI=1S/C12H16BrN3O/c1-15-4-5-17-11-8-16(7-10(11)15)12-3-2-9(13)6-14-12/h2-3,6,10-11H,4-5,7-8H2,1H3
InChIKeyYGSKITYGVQWQJX-UHFFFAOYSA-N
XLogP1.36
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133364559) is 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCOC2CN(c3ccc(Br)cn3)CC21.
What is the InChIKey of 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is YGSKITYGVQWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-4-5-17-11-8-16(7-10(11)15)12-3-2-9(13)6-14-12/h2-3,6,10-11H,4-5,7-8H2,1H3.
What are the key properties of 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 298.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133364559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).