6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one

C11H9N7O4 — CID 156861716

IUPAC6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
SMILES[N-]=[N+]=NCCc1cn(-c2cnc3c(n2)NC(=O)CO3)c(=O)o1
InChIInChI=1S/C11H9N7O4/c12-17-14-2-1-6-4-18(11(20)22-6)7-3-13-10-9(15-7)16-8(19)5-21-10/h3-4H,1-2,5H2,(H,15,16,19)
InChIKeyAALSJCWDEPQINH-UHFFFAOYSA-N
MW303.24 g/mol
LogP0.40
Rot. Bonds4

About 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one

6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one (PubChem CID 156861716) has the molecular formula C11H9N7O4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
PubChem CID156861716
Molecular FormulaC11H9N7O4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
SMILES[N-]=[N+]=NCCc1cn(-c2cnc3c(n2)NC(=O)CO3)c(=O)o1
InChIInChI=1S/C11H9N7O4/c12-17-14-2-1-6-4-18(11(20)22-6)7-3-13-10-9(15-7)16-8(19)5-21-10/h3-4H,1-2,5H2,(H,15,16,19)
InChIKeyAALSJCWDEPQINH-UHFFFAOYSA-N
XLogP0.40
TPSA148.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one (CID 156861716) is 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one is [N-]=[N+]=NCCc1cn(-c2cnc3c(n2)NC(=O)CO3)c(=O)o1.
What is the InChIKey of 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
The InChIKey is AALSJCWDEPQINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O4/c12-17-14-2-1-6-4-18(11(20)22-6)7-3-13-10-9(15-7)16-8(19)5-21-10/h3-4H,1-2,5H2,(H,15,16,19).
What are the key properties of 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one has a molecular weight of 303.24 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-azidoethyl)-2-oxo-1,3-oxazol-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 156861716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).