7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C11H11BrN2O4 — CID 116990692

IUPAC7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1Nc2ncc(Br)cc2OC1C1(CO)COC1
InChIInChI=1S/C11H11BrN2O4/c12-6-1-7-9(13-2-6)14-10(16)8(18-7)11(3-15)4-17-5-11/h1-2,8,15H,3-5H2,(H,13,14,16)
InChIKeyRLFCAAAXVUAIIN-UHFFFAOYSA-N
MW315.12 g/mol
LogP0.55
Rot. Bonds2

About 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990692) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990692
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1Nc2ncc(Br)cc2OC1C1(CO)COC1
InChIInChI=1S/C11H11BrN2O4/c12-6-1-7-9(13-2-6)14-10(16)8(18-7)11(3-15)4-17-5-11/h1-2,8,15H,3-5H2,(H,13,14,16)
InChIKeyRLFCAAAXVUAIIN-UHFFFAOYSA-N
XLogP0.55
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990692) is 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1Nc2ncc(Br)cc2OC1C1(CO)COC1.
What is the InChIKey of 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is RLFCAAAXVUAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-6-1-7-9(13-2-6)14-10(16)8(18-7)11(3-15)4-17-5-11/h1-2,8,15H,3-5H2,(H,13,14,16).
What are the key properties of 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 315.12 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-(hydroxymethyl)oxetan-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).