8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one

C12H14BrN3O2 — CID 82234347

IUPAC8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Br)cc(N3CCNCC3)cc2N1
InChIInChI=1S/C12H14BrN3O2/c13-9-5-8(16-3-1-14-2-4-16)6-10-12(9)18-7-11(17)15-10/h5-6,14H,1-4,7H2,(H,15,17)
InChIKeyBGVXDBFMNHANRC-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.19
Rot. Bonds1

About 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one

8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82234347) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
PubChem CID82234347
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Br)cc(N3CCNCC3)cc2N1
InChIInChI=1S/C12H14BrN3O2/c13-9-5-8(16-3-1-14-2-4-16)6-10-12(9)18-7-11(17)15-10/h5-6,14H,1-4,7H2,(H,15,17)
InChIKeyBGVXDBFMNHANRC-UHFFFAOYSA-N
XLogP1.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one (CID 82234347) is 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one is O=C1COc2c(Br)cc(N3CCNCC3)cc2N1.
What is the InChIKey of 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is BGVXDBFMNHANRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-9-5-8(16-3-1-14-2-4-16)6-10-12(9)18-7-11(17)15-10/h5-6,14H,1-4,7H2,(H,15,17).
What are the key properties of 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 312.17 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82234347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).