6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione

C11H12BrN3O2 — CID 58794707

IUPAC6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione
SMILESCN1C(=O)NC(C)(c2cccc(Br)c2)NC1=O
InChIInChI=1S/C11H12BrN3O2/c1-11(7-4-3-5-8(12)6-7)13-9(16)15(2)10(17)14-11/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeyWNLBSBGPIUFRKR-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.99
Rot. Bonds1

About 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione

6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione (PubChem CID 58794707) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione
PubChem CID58794707
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione
SMILESCN1C(=O)NC(C)(c2cccc(Br)c2)NC1=O
InChIInChI=1S/C11H12BrN3O2/c1-11(7-4-3-5-8(12)6-7)13-9(16)15(2)10(17)14-11/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeyWNLBSBGPIUFRKR-UHFFFAOYSA-N
XLogP1.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione (CID 58794707) is 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione is CN1C(=O)NC(C)(c2cccc(Br)c2)NC1=O.
What is the InChIKey of 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione?
The InChIKey is WNLBSBGPIUFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-11(7-4-3-5-8(12)6-7)13-9(16)15(2)10(17)14-11/h3-6H,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione?
6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione has a molecular weight of 298.14 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-3,6-dimethyl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 58794707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).