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

C8H8BrN3O2 — CID 116990587

IUPAC2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESNCC1Oc2cc(Br)cnc2NC1=O
InChIInChI=1S/C8H8BrN3O2/c9-4-1-5-7(11-3-4)12-8(13)6(2-10)14-5/h1,3,6H,2,10H2,(H,11,12,13)
InChIKeyIBRVRAXARCRHLM-UHFFFAOYSA-N
MW258.07 g/mol
LogP0.50
Rot. Bonds1

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

2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 116990587) has the molecular formula C8H8BrN3O2 and a molecular weight of 258.07 g/mol. Its IUPAC name is 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID116990587
Molecular FormulaC8H8BrN3O2
Molecular Weight258.07 g/mol
Exact Mass256.98
IUPAC Name2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESNCC1Oc2cc(Br)cnc2NC1=O
InChIInChI=1S/C8H8BrN3O2/c9-4-1-5-7(11-3-4)12-8(13)6(2-10)14-5/h1,3,6H,2,10H2,(H,11,12,13)
InChIKeyIBRVRAXARCRHLM-UHFFFAOYSA-N
XLogP0.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 116990587) is 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one is NCC1Oc2cc(Br)cnc2NC1=O.
What is the InChIKey of 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is IBRVRAXARCRHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O2/c9-4-1-5-7(11-3-4)12-8(13)6(2-10)14-5/h1,3,6H,2,10H2,(H,11,12,13).
What are the key properties of 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one?
2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 258.07 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-bromo-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 116990587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).