1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione

C9H8BrN3O2 — CID 19829907

IUPAC1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione
SMILESO=C1CN(c2cccc(Br)c2)NC(=O)N1
InChIInChI=1S/C9H8BrN3O2/c10-6-2-1-3-7(4-6)13-5-8(14)11-9(15)12-13/h1-4H,5H2,(H2,11,12,14,15)
InChIKeyWICYUXCDURXISM-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.01
Rot. Bonds1

About 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione

1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione (PubChem CID 19829907) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione
PubChem CID19829907
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione
SMILESO=C1CN(c2cccc(Br)c2)NC(=O)N1
InChIInChI=1S/C9H8BrN3O2/c10-6-2-1-3-7(4-6)13-5-8(14)11-9(15)12-13/h1-4H,5H2,(H2,11,12,14,15)
InChIKeyWICYUXCDURXISM-UHFFFAOYSA-N
XLogP1.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione?
The IUPAC name of 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione (CID 19829907) is 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione is O=C1CN(c2cccc(Br)c2)NC(=O)N1.
What is the InChIKey of 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione?
The InChIKey is WICYUXCDURXISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c10-6-2-1-3-7(4-6)13-5-8(14)11-9(15)12-13/h1-4H,5H2,(H2,11,12,14,15).
What are the key properties of 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione?
1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione has a molecular weight of 270.09 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 19829907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).