1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione

C11H8BrN3O3 — CID 166116669

IUPAC1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2noc3cc(Br)ccc23)C(=O)N1
InChIInChI=1S/C11H8BrN3O3/c12-6-1-2-7-8(5-6)18-14-10(7)15-4-3-9(16)13-11(15)17/h1-2,5H,3-4H2,(H,13,16,17)
InChIKeyWVFCTEMMFBIYSK-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.04
Rot. Bonds1

About 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione

1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 166116669) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione
PubChem CID166116669
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2noc3cc(Br)ccc23)C(=O)N1
InChIInChI=1S/C11H8BrN3O3/c12-6-1-2-7-8(5-6)18-14-10(7)15-4-3-9(16)13-11(15)17/h1-2,5H,3-4H2,(H,13,16,17)
InChIKeyWVFCTEMMFBIYSK-UHFFFAOYSA-N
XLogP2.04
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione (CID 166116669) is 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione is O=C1CCN(c2noc3cc(Br)ccc23)C(=O)N1.
What is the InChIKey of 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione?
The InChIKey is WVFCTEMMFBIYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c12-6-1-2-7-8(5-6)18-14-10(7)15-4-3-9(16)13-11(15)17/h1-2,5H,3-4H2,(H,13,16,17).
What are the key properties of 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione?
1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 310.11 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,2-benzoxazol-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166116669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).